Multiscale Modeling of Materials LabSan Diego State University
San Diego State University / Mechanical Engineering
We combine simulation, microstructure characterization, and field-assisted processing to understand and design materials from atoms to engineered structures.
Lab mission
The M3 Lab studies nanoscale and microstructure mechanisms in metals, ceramics, composites, and field-assisted processing. The site is organized so research updates, people, news, and publications can be maintained through content files instead of layout code.
Big questions
How do electric fields and nanosecond pulses alter grain-boundary structure and mobility?
What mechanisms control flash sintering and current-driven ceramic processing in 8YSZ?
How can atomistic, continuum, and finite-element models pass useful information across scales?
Which microstructure descriptors best predict deformation, diffusion, and processing response?
Research
Current projects connect atomistic simulation, microstructure characterization, field-assisted processing, and data-driven materials design.
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Data-driven models can help connect processing conditions, microstructure descriptors, and material response.
The lab uses machine-learning ideas to accelerate multiscale modeling and identify interpretable links among simulated microstructures, processing routes, and properties.
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Nanosecond electrical pulses may offer a route to manipulate grain boundaries and design stronger materials.
This project studies whether short, intense electrical pulses can alter grain-boundary structures and open new processing pathways for advanced materials. The work combines multiphysics modeling, nanoscale mechanism hypotheses, and microstructure evidence.
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Field-assisted ceramic processing can accelerate densification and reveal new coupling among current, heat, defects, and microstructure.
The lab studies 8 mol% yttria-stabilized zirconia and related ceramic systems to understand how electric fields, temperature, and microstructure interact during rapid sintering.
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Microscopy, diffraction, and three-dimensional reconstruction provide evidence for processing-structure-property relationships.
Experimental characterization grounds the lab's modeling work, helping the group compare mechanisms against microstructure, deformation, and processing evidence.
Computation connects electronic, atomic, microstructural, and component scales for materials design.
The M3 Lab develops and applies modeling workflows across length scales, using simulation to interpret mechanisms and connect materials structure to performance.
Project details
Each project summary below expands the overview cards with research focus and methods for readers who want more context.
Publications
A curated set of 11 recent and representative publications from the M3 Lab and collaborators.
Showing 11 of 11 publications
W. Xu and M. Koyama. Materials Today Communications, Volume 53, Article 115329.
W. Xu, M. Alfaro, R. Jiang, S. Sotero, J. Burns, A. Contreras, C. Delaney, C. Foronda, and M. Pavao. TMS 2026 155th Annual Meeting and Exhibition Supplemental Proceedings, 763-774.
M. Koyama, Z. Yang, W. Xu, and E. Akiyama. Materials Characterization, Volume 233, Article 116127.
R. Jiang, E. Torresani, W. Xu, A. Maximenko, and E. A. Olevsky. ENGINEERING Transformative Materials.
R. Jiang, W. Xu, E. Torresani, and E. A. Olevsky. Materials and Design, Volume 257.
W. Xu, R. Jiang, M. Xu, C. Delaney, Y. Yang, E. Torresani, M. Shaikh, Y. Yan, and E. A. Olevsky. Journal of Alloys and Compounds, Volume 1025.
M. S. Hasan, H. Bayat, W. de Jong, and W. Xu. Materials and Design.
W. Xu, R. Jiang, M. Xu, and E. A. Olevsky. Materials Today Advances, Volume 20.
W. Xu, E. A. Olevsky, and collaborators. Acta Materialia, Volume 206.
M. S. Hasan, R. Lee, and W. Xu. Journal of Magnesium and Alloys, Volume 8, Issue 4.
W. Xu, M. S. Hasan, and collaborators. Computational Materials Science, Volume 160.
Grants
Current and recent awards supporting materials modeling, processing, characterization, and education innovation.
California State University Chancellor's Office. PI: Wenwu Xu (San Diego State University); Co-PIs: Luwen (Vivian) Huangfu (San Diego State University) and Ashley Ringer McDonald (California Polytechnic State University, San Luis Obispo). Amount: $80,000. Period: Aug. 15, 2026-Aug. 14, 2027. This multi-campus project will develop and validate AI-JUDGE to help undergraduate students identify and correct scientifically inaccurate AI-generated simulation code. It will support six paid undergraduate research assistants, engage approximately 100 students through course-integrated activities, and prepare a follow-on NSF Improving Undergraduate STEM Education proposal.
CSU GUIDE program detailsPI: Wenwu Xu. Amount: $199,772. Period: 2026-2027. Title: Thermal-Elastic Processing (TEP) for Defense-Relevant Localized Interface Engineering via Coupled Atomistic Modeling and in Situ Electron Microscopy. This project develops TEP as a localized interface-engineering strategy for defense-relevant structural metals, coupling atomistic modeling with in situ electron microscopy. The project is part of the inaugural ASCEND Research and Leadership Program cohort.
HSRU award pagePI: Elisa Torresani; Co-PIs: Wenwu Xu and Eugene Olevsky. Amount: $1,200,000. Period: 2026-2028. This project develops electro-nano-pulsing as a new materials-processing approach for rapid, localized microstructural transformation and grain-boundary engineering in advanced materials.
SDSU award storyMolecular Sciences Software Institute. Period: 2025-2027. Project: Transforming Materials Modeling Education through LLM-Assisted Coding and HPC Integration for SDSU's Doctoral Engineering Program. This fellowship supports curriculum transformation in computational molecular/materials science through programming, data competency, computing, mentorship, and reusable curricular module development.
MolSSI fellows pageSTEM-NET Faculty Fellows Grant Program, California State University Chancellor's Office. Faculty Fellow: Wenwu Xu. Award No. 132597-FFA-2025-1-SAN DIEGO. Amount to SDSU: $7,478, with additional institutional support. Period: 2025-2026. This fellowship supports CSU STEM faculty in developing collaborative research and education proposals, strengthening campus scholarship, and advancing STEM-NET's systemwide mission.
CSU STEM-NET pagePI: Wenwu Xu; Co-PI: Eugene Olevsky. Amount: $328,397. Period: 2019-2023. This project investigated the mechanisms of flash sintering in ionic ceramics through atomistic modeling and experimental studies of electric-field-assisted sintering processes.
NSF award pagePI: Eugene Olevsky; Co-PI: Wenwu Xu. Award No. DE-SC0022244. Amount: $467,000. Period: 2021-2024. This project developed electro-nano-pulsing approaches for localized grain-boundary engineering and rapid materials processing, supported by multiscale modeling and experiments.
DOE BES abstract bookPI: Wenwu Xu. Amount: $15,000. Period: 2024. Title: Atomistic Structural Evolution of Electro-Nano-Pulsing Processing of Metals by Computer Simulation. This project supported atomistic computer simulations of structural evolution in metals under electro-nano-pulsing, including graduate-student support and computational resources for ENP modeling.
SDSU RSCA awardeesPI: Wenwu Xu. Amount: $10,000. Period: 2019-2020. Title: A Unique Experimental Apparatus for In-Situ Nanoscale Imaging of Electric Field Assisted Sintering Process. This project developed a coupled experimental and imaging setup for in-situ nanoscale SEM characterization of electric-current-assisted sintering processes, using yttria-stabilized zirconia as a benchmark material system.
SDSU UGP program pagePI: Wenwu Xu. Amount: $15,000. Period: 2019-2020. Title: Nano-SCALPEL: Nanoparticle Spinning Cutting, Ablation, Lysis in Plasma Environmental Liquid for Blood Clot Removal. This seed project explored magnetically actuated nanoparticle approaches for blood-clot removal.
CSUPERB award announcementPeople
The M3 Lab brings together graduate students, undergraduate researchers, alumni, and collaborators working across modeling, processing, and characterization.
2017-present
Dr. Wenwu Xu received his Ph.D. in Materials Science and Engineering from Beijing University of Technology (China) in 2011. He then pursued postdoctoral research at Friedrich-Schiller-Universität Jena (Germany) in 2012 and The University of Manchester (U.K.) in 2013-2015. In 2016, he joined the Department of Materials Science and Engineering at the University of California, Merced as a postdoc and then as a lecturer. In August 2017, Dr. Xu joined the Department of Mechanical Engineering at San Diego State University as an Assistant Professor. In 2023, Dr. Xu became a tenured Associate Professor. He directs the Multiscale Modeling of Materials Lab, leading research that connects computational materials science, microstructure characterization, field-assisted processing, and nanoscale structure-property relationships.
2026-present
Project: Tailoring grain boundaries by electro-nano-pulsing
Zeshan studies electro-nano-pulsing and grain-boundary engineering using atomistic molecular dynamics and computational materials workflows.
2026-present
Project: Hydrogen embrittlement mechanisms using molecular dynamics and grain-boundary free-volume modeling
Jose studies atomistic modeling of hydrogen effects, grain-boundary structures, and hydrogen embrittlement mechanisms.
2026-present
Project: Thermal-elastic-processing experiments and modeling
Carson studies thermal-elastic-processing, in-situ SEM experiments, and related modeling.
2025-present
Project: Grain-boundary modeling for FEA/CPFEM and TEP-related modeling
James develops bimodal and serrated grain-boundary models for finite-element, CPFEM, and MD/FEA-based thermal-elastic-processing research. He has presented a poster at S3 and an oral presentation at TMS.
2026-present
Project: Flash-sintering mechanisms and ceramic sample preparation
Rebeca studies flash-sintering mechanisms through sample preparation, heat treatment, measurements, and SEM-based experimental characterization.
2020-present
Project: Nano-SCALPEL blood-clot removal research
Sherwin studies Nano-SCALPEL, nanoparticle spinning cutting, ablation, and lysis in plasma environmental liquid for blood clot removal. He was awarded the 2022 SDSU Master's Research Scholarship.
2026-present
Project: Thermal-elastic-processing modeling
Maraon develops modeling and analysis for thermal-elastic-processing research in coordination with experimental studies.
2024-present
Project: Flash-sintering experiments of 8YSZ
Sky studies flash-sintering experiments of 8 mol% yttria-stabilized zirconia and related materials characterization. She attended TMS 2025 and ICME 2025 and is associated with a 2026 TMS flash-sintering presentation.
2024-present
Project: TEP experiments and in-situ SEM tensile testing
Marivel works on thermal-elastic-processing experiments, in-situ SEM tensile testing, and experimental characterization. She attended TMS 2025 and ICME 2025 and is associated with a 2026 TMS presentation on TEP experiments.
2025-present
Project: Flash-sintering mechanisms and experiments
Theodore studies flash-sintering mechanisms through experiments and materials characterization.
2026-present
Project: TEP experiments and characterization
Adrian works on thermal-elastic-processing experiments and characterization and is listed through the MESA Summer Undergraduate Research Academy.
2025-present
Project: Electro-nano-pulsing technology
Zachary works on electro-nano-pulsing technology and related experiments.
2026-present
Project: LLM-assisted modeling and validation for thermal-elastic processing
Henry works with James Burns on LLM-assisted modeling and validation workflows for thermal-elastic-processing research.
2026-present
Project: Electro-nano-pulsing technology
Sean works on electro-nano-pulsing technology as an undergraduate researcher and ME499 student.
2026-present
Project: Electro-nano-pulsing and thermal-elastic-processing experiments
Ethan works on electro-nano-pulsing and thermal-elastic-processing experiments, including sample preparation and experimental characterization.
2026-present
Project: Electro-nano-pulsing technology
Nicolas works on electro-nano-pulsing technology as an undergraduate researcher and ME499 student.
2026-present
Project: Electro-nano-pulsing experiments with copper wires
Anders works on electro-nano-pulsing experiments with copper wires and supports experimental development and documentation.
2026
Project: TEP experiments and characterization of Cu
Isaiah works on thermal-elastic-processing experiments and characterization of copper as a 2026 MESA Summer Undergraduate Research Academy intern.
Graduated 2024
Project: Multiscale modeling and experimental investigations of mechanical deformation in nanocomposites
Current position: Postdoctoral Scholar, University of California, Los Angeles (as of 2026)
Shahrier worked on multiscale modeling and experimental investigations of mechanical deformation in nanocomposites. His graduate work included first-author and co-author journal papers and conference proceedings, departmental and senate qualifying exam milestones, the LBNL/SHI Sustainable Research Pathways summer internship, and an SDSU UGF JDP scholarship.
Graduated 2025
Project: In-situ SEM study of flash-sintering mechanisms of ionic ceramics
Current position: Engineering role, General Atomics (as of 2026)
Colin studied in-situ SEM evidence for flash-sintering mechanisms in ionic ceramics. His graduate work included a co-authored TMS 2024 conference proceeding, a SoCal 2023 oral presentation at USC, and a TMS 2025 oral presentation on flash sintering.
Graduated 2024
Project: Thermal-elastic-processing for tailoring metal grain-boundary morphologies
Current position: Quality Assurance Test Engineer II, NRS (as of 2026)
Christopher studied thermal-elastic-processing for tailoring metal grain-boundary morphologies and co-authored a refereed TMS 2024 conference proceeding.
Graduated 2024
Project: Machine-learning-based potential development for Ni and Cr metals
Current position: M.S. alumnus
Junail worked on machine-learning-based potential development for nickel and chromium metals.
Graduated 2024
Project: Machine-learning-based multiscale modeling for metal-matrix nanocomposites
Current position: M.S. alumnus
Gregory worked on machine-learning-based multiscale modeling development for metal-matrix nanocomposites. He was awarded the SDSU RSCA student research fund in Spring 2021.
Graduated 2023
Project: Flash-sintering mechanisms of ionic ceramics
Current position: M.S. alumnus
Kyrel studied flash-sintering mechanisms of ionic ceramics using atomistic modeling and experimental evidence. He received SDSU student research assistantship support in 2022, a 2023 SHI SRP summer internship, and authored or co-authored journal papers and a refereed conference proceeding.
Graduated 2022
Project: 3D polycrystalline microstructure development for FEA modeling
Current position: Mechanical Design Engineer, General Atomics (as of 2026)
Gabriel further developed three-dimensional polycrystalline microstructures with specified grain-boundary components for finite-element analysis modeling.
Graduated 2022
Project: Local grain-boundary engineering by thermal elastic processing
Current position: M.S. alumna
Michele worked on local grain-boundary engineering by thermal elastic processing.
Graduated 2021
Project: 3D polycrystalline microstructure development for mesoscale modeling
Current position: Mechanical and Thermal Engineer, Qualcomm (as of 2026)
Katie developed three-dimensional polycrystalline microstructures with specified grain-boundary components for mesoscale modeling.
Graduated 2020
Project: In-situ optical microscopy of metal deformation using an in-house micro-tensile tester
Current position: Design Engineer (as of 2026)
Cameron worked on in-situ optical microscopy of metal deformation using an in-house-designed micro-tensile tester.
Graduated 2019
Project: Finite-element modeling of Joule heating in 2D bimodal microstructured metals
Current position: Stress Analyst, General Atomics Aeronautical Systems (as of 2026)
Rachell modeled Joule heating in two-dimensional bimodal microstructured metals using finite-element analysis. She co-authored two peer-reviewed journal papers.
2026
Project: TEP experiments and characterization of Cu
Diego completed thermal-elastic-processing experiments and characterization of copper as a 2026 MESA Summer Undergraduate Research Academy intern.
Graduated 2025
Project: Metal 3D printing technology development via induction heating
Current position: Project Engineer 1, Clark Pacific (as of 2026)
Ethan worked on metal 3D printing technology development via induction heating and attended TMS 2025.
2025
Project: Electro-nano-pulsing technology
Current position: B.S./M.S. Mechanical Engineering student, San Diego State University (as of 2026)
Jadyn previously worked on electro-nano-pulsing technology as an undergraduate researcher.
2024-2025
Project: Selective induction sintering 3D-printing method development
Current position: Mechanical Engineering graduate (as of 2026)
Tyler worked on selective induction sintering 3D-printing method development, including ME499 work in 2025.
2024-2025
Project: ENP processing and sintering experiments
Current position: Undergraduate alumnus
Jakob worked on electro-nano-pulsing processing and sintering experiments, including ME499 work in 2025.
2024-2025
Project: In-situ SEM imaging of metal deformation
Current position: Field Service Engineer, Solar Turbines (as of 2026)
Simhal worked on in-situ SEM imaging of metal deformation processes.
2024-2025
Project: In-situ tensile tester development and SEM imaging of metal deformation
Current position: Undergraduate alumnus
William worked on in-situ tensile-tester development and in-situ SEM imaging of metal deformation.
2025
Project: FEA modeling of bi-modal polycrystalline metal
Current position: Incoming Scheduler I / EIT, Mortenson (as of 2026)
Olivia worked on finite-element modeling of bi-modal polycrystalline metal.
2025
Project: Thermal-elastic-processing experiments
Current position: Undergraduate alumnus
Jorge worked on thermal-elastic-processing experiments.
2024
Project: Sample preparation for ENP processing of aluminum metal
Current position: Fire Protection Engineer and Code Consultant / EIT (as of 2026)
Wade worked on sample preparation for electro-nano-pulsing processing of aluminum metal.
2024
Project: ENP processing and sintering
Current position: M.S. Aerospace Engineering student, Cal Poly Pomona (as of 2026)
Gio worked on electro-nano-pulsing processing and sintering.
2024
Project: In-situ SEM tensile tester
Current position: Aerospace Engineering student, University of Southern California (as of 2026)
Allen worked on the in-situ SEM tensile tester.
2022-2023
Project: Thermal-elastic processing for localized grain-boundary engineering
Current position: Mechanical Engineering Student / Prototyping Engineer (as of 2026)
Brandon worked on thermal-elastic processing for localized grain-boundary engineering.
2022-2023
Project: Thermal-elastic processing for localized grain-boundary engineering
Current position: Manufacturing Engineer, General Atomics Aeronautical Systems (as of 2026)
Matthew worked on thermal-elastic processing for localized grain-boundary engineering.
2022-2023
Project: Experimental measurement of grain-boundary electrical resistance
Current position: Prototyping Engineer Intern, General Atomics Aeronautical Systems (as of 2026)
Lana worked on experimental measurement of grain-boundary electrical resistance in polycrystalline metals, including ME499 work measuring grain-boundary electrical resistivity of aluminum.
2022-2023
Project: Experimental measurement of grain-boundary electrical resistance
Current position: R&D Product Design Engineer, Callaway Golf (as of 2026)
Ethan worked on experimental measurement of grain-boundary electrical resistance in polycrystalline metals.
2021-2023
Project: Electro-nano-pulser system assembly and testing
Current position: SDSU IAC Center lead student, San Diego State University Industrial Assessment Center (as of 2026)
Edgar worked on assembly and testing of the electro-nano-pulser system for localized grain-boundary engineering.
2023
Project: In-situ SEM of flash sintering of 8YSZ
Current position: Systems Engineer, Northrop Grumman (as of 2026)
Sabrina worked on in-situ SEM study of flash sintering of 8 mol% yttria-stabilized zirconia.
2023
Project: ReaxFF modeling of flash sintering of a 3-particle ZrO2 model
Current position: Aerospace Engineer, NAVAIR (as of 2026)
Madison worked on ReaxFF modeling of flash sintering in a three-particle zirconia model.
2023
Project: Finite-element exploration of a metal 3D-printing technology
Current position: Mechanical/Aerospace Engineering student; CNC/CMM Machinist student (as of 2026)
Juan worked on finite-element exploration of a metal 3D-printing technology.
2023
Project: Finite-element exploration of a metal 3D-printing technology
Current position: Process Improvement Engineer, General Atomics Aeronautical Systems (as of 2026)
Katie worked on finite-element exploration of a metal 3D-printing technology.
2023
Project: Measuring grain-boundary electrical resistivity of aluminum metal
Current position: Systems Engineer, Raytheon (as of 2026)
Madison worked on measuring grain-boundary electrical resistivity of aluminum metal.
2023
Project: Finite-element modeling for a bimodal grain-boundary serration model
Current position: Bioengineering student, San Diego State University (as of 2026)
Pablo worked on finite-element modeling for a bimodal grain-boundary serration model.
2023
Project: Bimodal grain-boundary serration model creation
Current position: Sales / mentorship role, Glorifying Christ (as of 2026)
Billal created a bimodal grain-boundary serration model.
2019-2021
Project: Ceramic 3D-printing technique using computer-aided modeling
Current position: Undergraduate alumnus
James worked on a novel ceramic 3D-printing technique using computer-aided modeling and virtual research workflows. He received SDSU Undergraduate Summer Research Program, SDSU RSCA student research fund, and LBNL/SHI Sustainable Research Pathways internship support.
2021
Project: FEA modeling of metal-matrix nanocomposites
Current position: Computer Science Graduate (as of 2026)
Derek worked on finite-element modeling of metal-matrix nanocomposites and received SDSU RSCA student research fund support in Spring 2021.
2019-2020
Project: Rotating magnetic-field generator integrated with Spero microscope
Current position: Manufacturing Engineer, General Atomics Aeronautical Systems (as of 2026)
Xavier worked on a rotating magnetic-field generator integrated with a Spero microscope and received SDSU student research assistantship support in Fall 2019.
2019-2020
Project: In-situ imaging apparatus for flash-sintering ceramics
Current position: Mechanical Engineer, Intuitive Surgical (as of 2026)
Sanam worked on an in-situ imaging apparatus for studying flash-sintering processes of ceramics and received SDSU student research assistantship support in Spring 2020.
2019-2020
Project: In-situ imaging apparatus for flash-sintering ceramics
Current position: GNC Engineer, Lockheed Martin (as of 2026)
Amaury worked on an in-situ imaging apparatus for studying flash-sintering processes of ceramics and received SDSU student research assistantship support in Spring 2020.
2019-2020
Project: Molecular dynamics of flash sintering of YSZ
Current position: Undergraduate alumnus
Garrett worked on molecular dynamics of flash sintering of yttria-stabilized zirconia.
2019-2020
Project: Molecular dynamics of flash sintering of YSZ
Current position: Mathematics Teacher, Health Sciences High School and Middle School (as of 2026)
Austin worked on molecular dynamics of flash sintering of yttria-stabilized zirconia.
2020
Project: Tensile testing of aluminum metal using a micro-tensile tester
Current position: Engineering role, General Atomics (as of 2026)
Jason worked on tensile testing of aluminum metal using a micro-tensile tester.
2020
Project: Sample preparation of aluminum metal for tensile testing
Current position: Undergraduate alumnus
Nathan worked on sample preparation of aluminum metal for tensile testing.
2020
Project: Virtual-reality development of automatic switching functions
Current position: Systems Engineer, Northrop Grumman (as of 2026)
Roselynn worked on virtual-reality development of automatic switching functions.
2020
Project: Sample design and prototyping for aluminum micro-tensile testing
Current position: Test Engineer, General Atomics Aeronautical Systems (as of 2026)
Julia worked on sample design and prototyping of aluminum metal for micro-tensile testing.
2020
Project: Synthetic blood-clot fabrication
Current position: Undergraduate alumna
Claire worked on synthetic blood-clot fabrication.
2020
Project: Rotating magnetic-field device development
Current position: Undergraduate alumna
Theresa worked on rotating magnetic-field device development.
2017-2019
Project: MD simulations of fatigue deformation in bimodal microstructure metals
Current position: Engineering role, Solar Turbines (as of 2026)
Ken worked on molecular dynamics simulations of fatigue deformation in bimodal microstructure metals. He was second author on one peer-reviewed journal paper and received SDSU Undergraduate Summer Research Program support in 2018.
2017-2019
Project: Molecular dynamics simulations of nanocrystalline metals
Current position: NASA civil servant, Launch Services Program, Vandenberg Space Force Base (as of 2026)
Sarah worked on molecular dynamics simulations of nanocrystalline metals and co-authored Prof. Xu's 2019 bimodal microstructure journal paper.
2019
Project: Versatile mechanical testing device development assisted by CAD and modeling
Current position: Test Engineer, L3Harris Technologies (as of 2026)
Cole received SDSU SURP support to develop a versatile mechanical testing device for research applications assisted by CAD and modeling.
News
Sep 2, 2026
Dr. Wenwu Xu has been appointed as an affiliated faculty member of San Diego State University’s Computational Science Research Center (CSRC). Through this appointment, Dr. Xu will advise and support students in the SDSU–UC Irvine Joint Doctoral Program in Computational Science. The affiliation strengthens connections between the M3 Lab’s materials research and computational-science training, creating new opportunities for doctoral student mentorship and interdisciplinary collaboration.
Jul 31, 2026
Congratulations to Diego Cea and Isaiah Clemons for successfully completing their summer internship research program and presenting their Thermal-Elastic Processing research with the M3 Lab. Their project examined grain-boundary modifications in pure copper via thermal-elastic processing, connecting sample preparation, coupled thermal-mechanical testing, and microstructure characterization through the SDSU MESA Summer Undergraduate Research Academy.
Jul 20, 2026
Dr. Wenwu Xu will lead an $80,000 CSU GUIDE collaboration with co-principal investigators Dr. Luwen (Vivian) Huangfu at San Diego State University and Dr. Ashley Ringer McDonald at Cal Poly San Luis Obispo. The AI-JUDGE project will help undergraduate students learn to identify and correct scientifically inaccurate AI-generated simulation code while supporting six paid undergraduate researchers across the two campuses.
Read more
Jul 2, 2026
Diego Cea and Isaiah Clemons, Mechanical Engineering juniors, joined the Multiscale Modeling of Materials Lab through the SDSU MESA Summer Undergraduate Research Academy 2026. During this eight-week, faculty-led research experience, they are working on Thermal-Elastic Processing experiments and characterization, including sample preparation and coupled thermal-mechanical testing, with support from SDSU MESA and MESA California.
News Archive
Mar 31, 2025
Dr. Wenwu Xu received the FY2024 Japan Society for the Promotion of Science (JSPS) Invitational Fellowship for Research in Japan. The fellowship supported a 32-day research collaboration in Spring 2025 with host Professor Dr. Motomichi Koyama at Tohoku University, advancing international research exchange in materials science and modeling.
Read moreOpportunities
Current and archived opportunities connected to conference symposia, journal collections, special issues, calls for papers, calls for abstracts, and professional service.
Archived professional-service records remain visible below when available.
Abstracts are invited for the TMS 2027 AI-ICME symposium on AI-enabled ICME methods and workflows.
Dr. Wenwu Xu will co-organize the symposium "Artificial Intelligence Applications in Integrated Computational Materials Engineering (AI-ICME)" at the TMS 2027 Annual Meeting & Exhibition, March 14-18, 2027, in Orlando, Florida. The symposium focuses on AI/ML, physics-informed modeling, surrogate models, foundation models, uncertainty quantification, and digital workflows for process-structure-property-performance linkages in ICME.
Role: Symposium Organizer
Abstracts are invited for a TMS 2027 symposium on interface phenomena across materials classes.
Dr. Wenwu Xu will co-organize the symposium "Chemistry and Physics of Interfaces" at the TMS 2027 Annual Meeting & Exhibition, March 14-18, 2027, in Orlando, Florida. The symposium brings together experimental and computational researchers studying interface phenomena, including grain boundaries, crystalline interphase boundaries, solid-liquid interfaces, and free surfaces, with emphasis on thermodynamics, non-equilibrium behavior, characterization, modeling, and mechanism-informed materials design.
Role: Symposium Organizer
Abstracts are invited for a TMS 2027 symposium on external-field control of processing and solidification.
Dr. Wenwu Xu will co-organize the symposium "Field-Assisted Material Processing and Solidification" at the TMS 2027 Annual Meeting & Exhibition, March 14-18, 2027, in Orlando, Florida. The symposium focuses on the use of external fields, including electric, magnetic, ultrasonic, electromagnetic, photonic, plasma, electrochemical, mechanical, and gravitational fields, to control transport, phase transformations, interfacial chemistry, processing, and solidification.
Role: Symposium Organizer
Abstracts are invited for a TMS 2027 symposium on the fundamental science of powder materials processing.
Dr. Wenwu Xu will co-organize the symposium "Powder Materials Processing and Fundamental Understanding" at the TMS 2027 Annual Meeting & Exhibition, March 14-18, 2027, in Orlando, Florida. The symposium focuses on the fundamental science of powder materials synthesis, processing, characterization, and processing-structure-property relationships, with contributions encouraged across metallic, ceramic, and hybrid powder systems and across experimental, computational, and data-science approaches.
Role: Symposium Organizer
Submissions are invited for an IMMI topical collection on AI applications in ICME.
Submissions are invited to the Integrating Materials and Manufacturing Innovation topical collection "Artificial Intelligence Applications in Integrated Computational Materials Engineering (AI-ICME)." The collection welcomes contributions on AI/ML-enabled materials modeling, materials informatics, process-structure-property relationships, multiscale modeling, uncertainty quantification, digital twins, and AI-enabled ICME workflows.
Role: Topical Collection Organizer or Editor
Join Us
The lab welcomes prospective graduate, undergraduate, visiting, and collaborator inquiries that connect clearly to M3 Lab research.
Best fit for graduate students interested in grain-boundary engineering, field-assisted processing, computational materials science, microscopy-informed modeling, characterization, instrumentation, or data-driven materials workflows. Prospective Ph.D. students may apply through SDSU joint doctoral programs.
Hands-on pathways into sample preparation, SEM workflows, coding, visualization, and literature-driven research questions.
The lab welcomes collaborators in processing, microstructure characterization, computational modeling, and education technology.
Teaching
A seven-lesson module developed through the MolSSI ACT-CMS program, introducing molecular dynamics, atomistic model construction, LAMMPS, Atomsk, OVITO visualization, and responsible AI/LLM-assisted MD workflows for materials modeling students.
Open ACT-CMS ModuleTeaching Innovation
CrystalCraft is an open-source virtual reality application for building atomic models and learning crystal structures at the molecular level. The project turns materials visualization into a calm, creative learning environment developed through an interdisciplinary SDSU student-faculty collaboration.
Early footage from the user perspective in the CrystalCraft VR environment.
CrystalCraft was created through collaboration across software engineering, game design, mechanical engineering, materials science, 3D modeling, and faculty advising.
Collaborators
Profile cards include collaborators, co-authors, co-editors, advisors, and proposal collaborators across universities, national laboratories, and industry working on computational materials science, atomistic simulations, grain-boundary engineering, field-assisted materials processing, AI/ML-enabled materials research, materials informatics, and engineering education.
Interactive OpenStreetMap view of institutional locations for current and past collaborators, co-authors, advisors, and professional network colleagues. Zoom, pan, and select markers for names.
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Showing 75 of 75 collaborators
Senior Research Staff Member
Oak Ridge National Laboratory
Retired Professor
Imperial College London
Assistant Professor
Missouri University of Science and Technology, Department of Materials Science and Engineering
Staff Scientist
Los Alamos National Laboratory, Theoretical Division
Postdoctoral Researcher
Lawrence Livermore National Laboratory, Materials Science Division
MolSSI ACT-CMS Faculty Fellow, 2024-2026 cohort
Gustavus Adolphus College
Network note: Project: Data analysis and visualization using Python in general chemistry.
MolSSI ACT-CMS Faculty Fellow, 2025-2027 cohort
Kalamazoo College
Network note: Project: Visualization of quantum mechanical models and spectroscopy applications using Python.
MolSSI ACT-CMS Faculty Fellow, 2024-2026 cohort
University of Mount Union
Network note: Project: Python-based Jupyter notebooks in the analytical chemistry laboratory.
Associate Professor in Imaging of Advanced Materials and Manufacturing
University College London, Department of Mechanical Engineering; Research Complex at Harwell
MolSSI ACT-CMS Faculty Fellow, 2025-2027 cohort
Washington University in St. Louis
Network note: Project: Interactive Protein Structure Analysis Using Jupyter Notebooks.
MolSSI ACT-CMS Faculty Fellow, 2026-2027 cohort
The Catholic University of America
Network note: Project: Exploration of Molecular Symmetry and Bonding using Python and Jupyter Notebooks.
Director and Scientific Member
Max Planck Institute for Sustainable Materials; RWTH Aachen University
Professor
Brunel University London; Brunel Centre for Advanced Solidification Technology (BCAST)
MolSSI ACT-CMS Faculty Fellow, 2024-2026 cohort
Daemen University
Network note: Project: Symbolic calculus in biophysical chemistry.
Assistant Professor
San Diego State University, Department of Mechanical Engineering
Professor
Dalian University of Technology, School of Materials Science and Engineering
Dean of the College of Engineering; Distinguished Professor; Director, Powder Technology Laboratory
San Diego State University
MolSSI ACT-CMS Faculty Fellow, 2026-2027 cohort
Rensselaer Polytechnic Institute
Network note: Project: Transforming Quantum Many-Body Education via Modular Open-Source Software.
MolSSI ACT-CMS Faculty Fellow, 2024-2026 cohort
Gonzaga University
Network note: Project: Rovibrational spectrum of H-35Cl: comparison between theory and experiment.
Senior Scientist
General Electric; Los Alamos National Laboratory
MolSSI ACT-CMS Faculty Fellow, 2025-2027 cohort
Lafayette College
Network note: Project: Quantum information science modules in physical chemistry.
MolSSI ACT-CMS Faculty Fellow, 2026-2027 cohort
Louisiana State University
Network note: Project: A Digital Dive into the Four Levels of Protein Structure.
Professor in Engineering Materials
Oxford Brookes University
Researcher
Sandia National Laboratories
Senior Director of External Research Programs
Citrine Informatics; Johns Hopkins Engineering for Professionals
Professor
University of California San Diego, Department of NanoEngineering; Materials Science and Engineering Program
Professor
San Diego State University, Department of Chemistry and Biochemistry
MolSSI ACT-CMS Faculty Fellow, 2026-2027 cohort
University of Maryland Baltimore County
Network note: Project: Calculating Crystallographic Trends in Inorganic Chemistry.
MolSSI ACT-CMS Faculty Fellow, 2026-2027 cohort
The University of Texas at Austin
Network note: Project: Advancing Molecular Docking Skills for First-Year Undergraduates in CUREs through Infectious Disease Drug Discovery.
Full Professor
University of Extremadura, Department of Physics
Associate Professor
Texas A&M University, Department of Materials Science and Engineering
MolSSI ACT-CMS Faculty Fellow, 2025-2027 cohort
Rensselaer Polytechnic Institute
Network note: Project: Structural Bioinformatics.
MolSSI ACT-CMS Faculty Fellow, 2026-2027 cohort
Texas State University
Network note: Project: Dye-ing for Quantum: Modeling Conjugated Molecules.
MolSSI ACT-CMS Faculty Fellow, 2024-2026 cohort
Catholic Institute of Technology
Network note: Project: Jupyter module on molecular representation for introductory chemistry.
Professor
San Diego State University, Department of Mechanical Engineering
Associate Professor
University of Oklahoma, School of Library and Information Studies
Assistant Professional Researcher
University of California Merced, Chemical and Materials Engineering
MolSSI ACT-CMS Faculty Fellow, 2025-2027 cohort
The Pennsylvania State University
Network note: Project: Data Analysis and Visualization with AI-enhanced Programming in General Chemistry.
MolSSI ACT-CMS Faculty Fellow, 2024-2026 cohort
Prairie View A&M University
Network note: Project: Coding for Biological Research Training.
Assistant Professor
San Diego State University, Fowler College of Business, Management Information Systems Department
MolSSI ACT-CMS Faculty Fellow, 2024-2026 cohort
University of North Carolina at Chapel Hill
Network note: Project: Graduate-level organic chemistry.
MolSSI ACT-CMS Faculty Fellow, 2024-2026 cohort
University of Maryland, Baltimore County
Network note: Project: Data Analysis Quick Pages for Experimental Physical Chemistry.
Professor of Materials Science and Engineering
University of California Berkeley; Lawrence Berkeley National Laboratory
Professor of Metallic Materials
Friedrich-Schiller-Universität Jena, Otto Schott Institute of Materials Research
Research Scientist for Electron and Optical Microscopy
Schmalkalden University of Applied Sciences, Faculty of Electrical Engineering
Assistant Professor
Imam Khomeini International University
MolSSI ACT-CMS Faculty Fellow, 2026-2027 cohort
University of Rochester
Network note: Project: POGIL + Python for Teaching Spectroscopy, Thermodynamics and Kinetics.
Associate Professor
Tohoku University, Institute for Materials Research
Network note: Host professor for Wenwu Xu's FY2024 JSPS Invitational Fellowship for Research in Japan.
Research Engineer
GE Aerospace Research Center, Probabilistic Design and Materials Informatics Group
Assistant Computational Scientist
Argonne National Laboratory
Assistant Professor
McMaster University, Department of Materials Science and Engineering
MolSSI ACT-CMS Faculty Fellow, 2025-2027 cohort
The Pennsylvania State University
Network note: Project: Modeling mutation effects population-wide using Python.
MolSSI ACT-CMS Faculty Fellow, 2026-2027 cohort
The University of Texas at Tyler
Network note: Project: Machine-learning-ready chemical engineering cyberinfrastructure pipeline.
Professor of Materials Science
University College London, Department of Mechanical Engineering
Assistant Professor
Virginia Tech, Department of Mechanical Engineering
MolSSI ACT-CMS Faculty Fellow, 2025-2027 cohort
University of Dallas
Network note: Project: Transitioning from Excel to Python for inquiry-based data analysis in physical chemistry labs.
Assistant Professor
University of Alabama, Department of Metallurgical and Materials Engineering
MolSSI ACT-CMS Faculty Fellow, 2024-2026 cohort
Carnegie Mellon University
Network note: Project: Diffusion lab for introductory materials science.
Director, Energy Processes and Materials Division
Pacific Northwest National Laboratory
MolSSI ACT-CMS Faculty Fellow, 2025-2027 cohort
Santa Clara University
Network note: Project: High Performance Computing Applications in a General Chemistry Laboratory.
MolSSI ACT-CMS Faculty Fellow, 2026-2027 cohort
Allegheny College
Network note: Project: Modeling and printing of 3D surfaces for real gas visualization.
Assistant Professor
San Diego State University, Department of Mechanical Engineering
Assistant Professor
San Diego State University, Department of Mechanical Engineering
Professor
University of California San Diego, Mechanical and Aerospace Engineering; Materials Science and Engineering
Assistant Professor
Friedrich-Schiller-Universität Jena, Institute of Applied Physics, Germany
MolSSI ACT-CMS Faculty Fellow, 2024-2026 cohort
Coe College
Network note: Project: Guided-inquiry computing in the physical chemistry curriculum.
Professor Emeritus
University of California Merced, Chemical and Materials Engineering
Associate Professor
University of Florida, Department of Materials Science and Engineering
Professor
Purdue University, School of Aeronautics and Astronautics
MolSSI ACT-CMS Faculty Fellow, 2025-2027 cohort
San Diego State University
Network note: Project: Transforming Materials Modeling Education through LLM-Assisted Coding and HPC Integration for SDSU's Doctoral Engineering Program.
Senior Scientist
Lawrence Berkeley National Laboratory, Computational Research Division
MolSSI ACT-CMS Faculty Fellow, 2025-2027 cohort
Juniata College
Network note: Project: Modeling reaction kinetics in Python with QM-calculated transition-state energies.
Distinguished Professor
Beijing University of Technology, College of Materials Science and Engineering
Assistant Professor
San Diego State University, Department of Mechanical Engineering
MolSSI ACT-CMS Faculty Fellow, 2026-2027 cohort
SUNY Old Westbury
Network note: Project: Analysis of Omics data using Python/Colab in Biochemistry class.
Resources
Shared infrastructure supporting M3 Lab experiments, simulations, data analysis, and computational materials research.
Customized and lab-developed experimental platforms supporting Xu group studies of field-assisted processing, in-situ microscopy, thermal-mechanical coupling, and rapid high-temperature testing.
Nanosecond pulsed-current processing for grain-boundary engineering.
The Xu group develops customized electro-nano-pulsing platforms for grain-boundary engineering in metallic materials. The ENP Advance 4X system applies programmable nanosecond-scale current pulses to small metallic specimens to probe localized electrical, thermal, and electron-wind effects at grain boundaries.
Lab-made fixture for direct SEM observation during thermal-straining.
The group has developed a customized SEM-compatible mechanical testing device for in-situ thermal-straining studies. Paired with an SEM heating stage, the fixture supports direct observation of deformation and microstructural evolution under coupled thermal and mechanical loading.
Elevated-temperature SEM observation and thermal-processing studies.
The group uses high-temperature SEM-stage capabilities to observe microstructural evolution during thermal exposure and coupled thermal-mechanical loading. These resources support SEM-based high-temperature and flash-sintering studies of ceramic and metallic materials.
Fast high-temperature experiments under mechanical loading.
The Xu group operates a custom rapid-heat tube furnace designed for thermal-elastic processing and high-temperature mechanical testing. The system integrates with an Instron universal testing machine to enable coupled heating and mechanical loading of small cylindrical specimens.
The Xu Research Group uses high-performance computing resources at San Diego State University to support computational materials science, atomistic simulations, molecular dynamics, data analysis, and simulation-driven materials design.
The group uses SDSU High Performance Computing Cluster resources for CPU- and GPU-based computational research. SDSU HPCC infrastructure provides shared high-performance computing nodes, GPU-enabled resources, and networked storage capacity that support large-scale simulations and data-intensive post-processing.
Resource overviewThe group also uses SDSU Technology Infrastructure for Data Exploration (TIDE) research cluster. TIDE provides SDSU researchers access to research-class CPU, GPU, and storage resources. These resources support containerized research workflows, including computational materials modeling, atomistic simulations, data analysis, and machine-learning-assisted materials research.
Resource overviewContact
Project site
GitHub repository