Computational Materials

Computational materials researcher efforts at Penn State are enabled by strong interconnections between the Institute for Computational and Data Sciences (ICDS) and the Materials Research Institute (MRI). Experimentalists are working with theorists to improve existing systems and develop the next generation of materials to meet societal needs. Researchers are using machine learning and artificial intelligence coupled with big data methods for materials development and discovery at every level. The convergence of materials with life sciences, energy, IT, and environmental needs are creating vast opportunities across multiple domains.

Penn State’s institute model has a proven track record of solving big problems for our government and industrial partners. Using the tools and human capital that we have available we are impacting the materials genome project. Life cycle analysis and optimization is creating more sustainable materials that meet societal needs.

Institute for Computational and Data Sciences

Institute for Computational and Data Sciences (ICDS) – Research Innovations with Scientists and Engineers (RISE) – was created to put domain level experts in place to assist with computational research. Their goal is to bring the power of high-performance computing to any research project, and they do so by:

Getting started with computational research
Identifying the best software or hardware for specific goals
Building, coding, and maintaining workflows
Optimizing code to save time and money
Setting up collaborative environments to share data and resources
Educating your team to sustain processes, workflows, and more<

Seed Funding program – MRI in cooperation with our Institute and college partners offers seed programs in the computation space to help catalyze and deliver research opportunities. This is done in cooperation with the RISE program that directs domain experts to solving complicated computation problems providing standing valuable resources to both experimentalists and theorists in materials.

Contact the Expert

Distinguished University Professor of Mechanical Engineering, Chemical Engineering, Engineering Science and Mechanics, Chemistry, Materials Science and Engineering and Director of the Materials Computation Center

(e) acv13@psu.edu
(o) 814-863-6277
240 Research Building East

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Hamer Professor of Materials Science and Engineering, Engineering Science and Mechanics, and Mathematics

(e) lqc3@psu.edu, (e) chen@matse.psu.edu
(o) 814-863-8101
N-229 Millennium Science Complex

Computational and Data Sciences

Dielectric, Piezoelectric, Ferroelectric

Modeling, Computation, Simulation

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Professor of Engineering Science and Mechanics, Mathematics, Mechanical and Nuclear Engineering and Biomedical Engineering

(e) fxc8@psu.edu
(o) 814-863-2030
W-315 Millennium Science Complex

Biomedical Engineering

Nuclear Engineering

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Distinguished Professor of Physics, Materials Science and Engineering, and Chemistry. Theory Lead 2DCC-MIP

(e) vhc2@psu.edu
(o) 814-863-0163
326 Davey

2D Materials

2DCC - Synthesis

Modeling, Computation, Simulation

Synthesis

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Professor of Mathematics

(e) lvb2@psu.edu, (e) berlyand@math.psu.edu
(o) 814-863-9683
337 McAllister Building

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Associate Professor of Materials Science and Engineering

(e) ixd4@psu.edu, (e) dabo@matse.psu.edu
(o) 814-867-4886
N-241 Millennium Science Complex

Modeling, Computation, Simulation

Computational and Data Sciences

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Professor of Materials Science and Engineering

(e) rtd1@psu.edu, (e) debroy@matse.psu.edu
(o) 814-865-1974
204 Steidle Building

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Assistant Research Professor in Computation Materials

(e) sld5866@psu.edu
N-347 Millenium Science Complex

Modeling, Computation, Simulation

Computational and Data Sciences

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Merrell R. Fenske Professor of Chemical Engineering and Professor of Physics

(e) kaf2@psu.edu, (e) fichthorn@psu.edu
(o) 814-863-4807
403 Chemical and Biomedical Engineering Building

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Associate Professor of Electrical Engineering

(e) ncg2@psu.edu
(o) 814-865-2229
121 Electrical Engineering West

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Professor of Chemical Engineering

(e) mjj13@psu.edu, (e) mjanik@psu.edu
(o) 814-863-9366
205 Chemical and Biomedical Engineering Building

Catalysis

Computational and Data Sciences

Electrocatalysis

Energy and Environment

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Professor of Chemistry

(e) lxj18@psu.edu, (e) jensen@chem.psu.edu
(o) 814-867-1787
104 Chemistry Building

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Associate Professor Mechanical and Biomedical Engineering

(e) rhk12@psu.edu
(o) 814-867-4570
320 Leonhard Building

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Dorothy Pate Enright Professor of Materials Science and Engineering Director of the Phases Research Laboratory

(e) zxl15@psu.edu
(o) 814 865 1934
326 Steidle Building

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Professor of Chemical Engineering

(e) txm11@psu.edu
(o) 814-863-2002
313 Chemical and Biomedical Engineering Building

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Professor of Materials Science and Engineering

(e) jcm426@psu.edu
(o) 814-865-2130
307 Steidle Building

BIO

Dr. John C. Mauro is Dorothy Pate Enright Professor and Associate Head for Graduate Education in the Department of Materials Science and Engineering at The Pennsylvania State University. John earned a B.S. in Glass Engineering Science (2001), B.A. in Computer Science (2001), and Ph.D. in Glass Science (2006), all from Alfred University. He joined Corning Incorporated in 1999 and served in multiple roles there, including Senior Research Manager of the Glass Research department. John is the inventor or co-inventor of several new glass compositions for Corning, including Corning Gorilla® Glass products. John joined the faculty at Penn State in 2017 and is currently a world-recognized expert in fundamental and applied glass science, statistical mechanics, computational and condensed matter physics, thermodynamics and kinetics, and the topology of disordered networks. John is the author of over 320 peer-reviewed publications and is the incoming Editor-in-Chief of the Journal of the American Ceramic Society. He is co-author of Fundamentals of Inorganic Glasses, 3rd ed. (Elsevier, 2019), the definitive textbook on glass science and technology, and author of the newly published textbook, Materials Kinetics: Transport and Rate Phenomena (Elsevier, 2021). John is a Fellow of the National Academy of Inventors, with 69 granted U.S. patents and another ~20 additional patents pending. John is also a Fellow of the American Ceramic Society and the Society of Glass Technology. He is a Member of the National Academy of Engineering.