Argonne National Laboratory

Marius Stan

Senior Computational Scientist
- Energy and Global Security

Dr. Marius Stan is a computational physicist and chemist interested in non-equilibrium thermodynamics, heterogeneity, and materials design for energy and electronics applications. He uses artificial intelligence, machine learning, and multi-scale computer simulations to understand and predict properties of materials.

Stan came to Argonne and the University of Chicago in 2010, from Los Alamos National Laboratory. Marius is a Senior Fellow at the University of Chicago’s Computation Institute (CI) and a senior Fellow of the Northwestern-Argonne Institute for Science and Engineering (NAISE).

The goal of his research is to discover or design materials, structures, and device architectures for energy applications, such as nuclear energy and energy storage, and for the new generation computers. To that end, Marius develops theory-based (as opposite to empirical) mathematical models of thermodynamic and chemical properties of imperfect materials. The imperfection comes from defects or deviations from stoichiometry (e.g., in battery electrodes), from irradiation (e.g. in nuclear fuels), or doping (e.g. computer memory devices). Then he uses the models in computer simulations of coupled heat and chemical transport, micro(nano)-structure evolution, phase-stability, and phase transformations. To analyze large and complex experimental and computational data sets, he uses Bayesian analysis and machine learning methods based on regression and evolutionary (genetic) algorithms that can produce robust data screening and sampling. In parallel, he designs experiments to validate the models and simulations.

Stan has recently completed an Intergovernmental Personnel Act (IPA) appointment with the U.S. Department of Energy Office of Nuclear Energy (DOE-NE). An IPA permits the temporary assignment of skilled career employees to positions within federal agencies. Stan served as senior advisor for modeling and simulation to the assistant secretary for DOE-NE and as National Technical Director for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. As director of the NEAMS program, Stan has coordinated activities with the Consortium for Advanced Simulation of Light Water Reactors (CASL), a DOE-NE energy innovation hub. In addition, Stan represented DOE-NE in interactions with similar programs in the Office of Science and the National Nuclear Security Administration.

Marius has developed elements of an international strategy for the Organization for Economic Cooperation and Development (OECD), Nuclear Energy Agency (NEA) that resulted in a working party on multiscale models and simulation for nuclear energy and five international expert groups involving 16 OECD countries. In 2002, he created the Materials Models and Simulations for Nuclear Fuels (MMSNF) workshop that defined and promoted the concepts of “models and simulations” for nuclear fuels applications. The workshops series continues to be organized in collaboration with American and international research centers, alternating between North America, Europe, and Asia.

Marius’ current projects include: “thermodynamics of imperfect materials”, focused on atomically engineering defects in materials for electronics; “heterogeneity by design,” a study of heterogeneous (non-uniform) materials that have improved properties compared to the homogenous ones; and “ZOOM,” a multiscale computational microscope that can “focus” at various time and length scales using as “lenses” computational methods. Marius is writing a book on “Models and Simulations of Materials” for Taylor & Francis. He is a published author of short-stories and poetry, and an actor that you may recognize as Bogdan in the acclaimed TV series “Breaking Bad.”

Selected Awards, Honors, & Memberships

  • DOE “Pollution Prevention Award” for innovative science and technology in nuclear materials
  • Chair of the Organization for Economic Cooperation and Development (OECD)-Nuclear Energy Agency (NEA) Working Party on “Multi-Scale Modelling of Fuels and Structural Materials for Nuclear Systems”
  • Chair of the Scientific Advisory Committee of the “F-BRIDGE” European Community project on advanced nuclear fuels for the new generation nuclear reactors
  • Chair of the Scientific Advisory Committee of the U. S. Department of Energy Frontier Research Center (EFRC) on “Materials Science of Nuclear Fuels”
  • Member of the Alloy Phase (Diagram) Committees of the Metals and Materials Society (TMS) and the Materials Information Society (ASM)
  • Member of the American Nuclear Society (ANS) and the American Physical Society (APS)
  • Key-Reader and Member of the Editorial Board of the Metallurgical and Materials Transactions journal
  • Member of the Editorial Boards of the Journal of Nuclear Materials, Journal of Phase Diagrams, and the Fluid Dynamics and Materials Processing journal


  • One book, three book chapters, over 70 peer-reviewed articles, and over 130 presentations.