Computational Materials
Computational Materials Science is the art and science of simulating the behavior of systems comprised of solids, liquids and gases using fundamental laws and principles of physics (electromagnetism, classical and quantum mechanics, statistical methods). In their most complex incarnation the simulations are based on first principles (e.g., only fundamental constants are required as input), and their outcomes are therefore highly predictive in nature. Immediate and direct comparisons can thus be made with experimental measurements on a given system thereby dramatically enhancing the feedback between theory and experiment. A computational materials science problem can be viewed as a computer experiment, in analogy with one carried out in a laboratory. Here a supercomputer represents the apparatus, and the practitioner performs careful calibrations of the models and approximations used, and fine tunes the performance of each algorithm to optimize the efficiency of the overall simulation. The simplified visual guide of the capabilities and methodologies available is shown in the figure below for simulating the properties of molecular and solid state systems.
The inherent complexity of materials has spurred the development of simulation capabilities across a broad range of length scales (atomic → nanoscopic → device size) and time scales (femoseconds → years). At Arizona State University computational materials science is intimately intertwined with materials science efforts throughout the university (physics, molecular science, geoscience).
In the News
Fundamental material properties of silicon-germanium-tin (SiGeSn)
Profs Yong-Hang Zhang and Andrew Chizmeshya will receive approximately $2 million of a $7.5 million AFOSR MURI award shared with the lead institution University of Arkansas at Fayetteville. The study focused on the fundamental material properties of silicon-germanium-tin (SiGeSn) alloys for use in the next generation of lighter, faster and more energy-efficient infrared imaging technology.
Arizona State professor wins grants to elucidate the magic of proteins
The modeling and theoretical work of Professor Dmitry Matyushov on non-equilibrium electron transport has again been recognized by two new major grants from the National Science Foundation and the Department of Energy. His groundbreaking work on protein energetics and structural dynamics has opened a new window into the role of protein movement across many timescales in reaction mechanism.
Next- generation of designs for long-duration storage on the United States power grid
MSU mechanical engineering professors James Klausner and Joerg Petrasch, and ASU chemical engineering professor Christopher Muhich, are the primary co-investigators on the $2 million project, called Scalable Thermochemical Option for Renewable Energy Storage, or STORES. The research is funded by the U.S. Department of Energy DAYS program (Duration Addition of electricitY Storage).
Faculty
Chizmeshya, Andrew chizmesh@asu.edu | Associate Professor, School of Molecular Sciences | Simulation of semiconductor properties using quantum chemistry methods, Theory and simulation of low-temperature surface phenomena such physisorption, Wetting transitions and quantum reflection. |
Matyushov, Dmitry
| Professor, Department of Physics | Theory and simulation of spectroscopy, solvation, phase and glass transitions, complex fluids, electron transfer, dielectric spectroscopy, and bioenergetics (mechanisms of photosynthesis and respiration) |
Schmidt, Kevin | Professor, Department of Physics | First principles and theoretical studies of Femtosecond X-ray scattering, Nuclear structure and the behavior and properties of cold atoms using Quantum Monte Carlo. |
Beckstein, Oliver | Associate Professor, Department of Physics | Quantitative simulation-based prediction of the function and activity of proteins from the knowledge of their structures alone, study of transmembrane transport processes catalyzed by membrane proteins. |
Ozkan, Banu Banu.Ozkan@asu.edu | Associate Professor, Department of Physics | Theoretical models and computer simulations in biological physics using a broad range of methods, including lattice models, elastic network methods, dynamics, and all-atom physics-based computer simulations. |
Chamberlin, Ralph ralph.chamberlin@asu.edu | Professor, Department of Physics | Simulation of nonlinear corrections to the total energy from changes in local entropy applied to the Ising model, Creutz model, and molecular dynamics. Theory of small-system thermodynamics, especially using computer simulations to study the local thermal and dynamic properties inside complex materials. |
Peng, Xihong | Associate Professor, Department of Physics | First-principles electronic structure calculations to explore novel materials and seek their application in nanoelectronics and renewable energy, as well as to gain a fundamental understanding of the materials’ properties at the atomic level. |
Petr Sulc
| Assistant Professor, School of Molecular Sciences | Application of computational modeling /statistical physics approaches to complex systems in biology, bio-inspired nanotechnology and biomaterials systems.
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Matthias Heyden | Assistant Professor, School of Molecular Sciences | Insights into molecular systems from atomistic computer simulations focusing on elucidation of solvation processes involving small solutes (ions, alcohols and metabolites) up to large biopolymers (proteins and nucleic acids).
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Christopher Muhich | Asst Professor School for Engineering of Matter, Transport and Energy
| Research focuses on fundamental phenomena occurring during reduction and oxidation reactions particularly in or on metal oxides. Computational chemistry simulation of redox events for environmental and renewable energy. Elucidation of the reaction mechanisms, and their bottle-necks, to enable the design of novel materials which can improve efficiency.
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Houlong Zhuang | Asst Professor, School for Engineering of Matter, Transport and Energy | Computational design of high-entropy alloys via machine learning and (orbital-free) density functional theory. Machine learning in materials science, computational design of metal alloys, two-dimensional materials.
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Goodnick, Steve
| Professor, School of Electrical, Computer and Energy Engineering | Monte Carlo simulation of ultrafast carrier relaxation in quantum confined systems, global modeling of high frequency and energy conversion devices, full-band simulation of semiconductor devices, transport in nanostructures, and fabrication and characterization of nanoscale semiconductor devices.
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Rodolfo Diaz | Associate Professor, School of Electrical, Computer and Energy Engineering, Ira A. Fulton Schools of Engineering | Optical scattering of subwavelength objects in complex environments, analytic theory of natural and artificial media combined with computational mechanics and electromagnetics. Design of the microwave lenses, high-temperature broadband radomes for radar/missiles and radar-absorbing structures for Stealth applications.
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Arunima Singh | Assistant Professor, Department of Physics
| Computational study of two-dimensional materials for nano-electronic and solar-energy conversion; high-throughput materials discovery through atomistic simulations; fundamental properties of materials’ interfaces; density functional theory simulations.
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James Adams | Professor, School for Engineering of Matter, Transport and Energy | Atomic-scale computer simulation to understand the structure, properties, processing and design of materials.
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Kumar Ankit | Asst Professor, School for Engineering of Matter, Transport and Energy | Computational modeling of microstructure and defects’ evolution, Structure-processing correlations, Phase transformations, Deformation-reaction-convection couplings and pattern formation in materials processing and geoprocesses.
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Antia Sanchez Botana
| Assistant Professor, Department of Physics | Density functional theory calculations, superconductivity, topological phases of matter, 2D and quantum magnetism, thermoelectricity.
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Dragica Vasileska | Professor, School of Electrical, Computer and Energy Engineering | Computational electronics, semi-classical and quantum transport, Monte Carlo simulations, Green’s Functions, optoelectronics – photodetectors and solar cells modeling, diffusion-reaction modeling.
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Yang Jiao | Associate Professor, School for Engineering of Matter, Transport and Energy
| Computational materials design; microstructure and effective properties of heterogeneous materials; multifunctional composites design and modeling; granular materials; biomaterials.
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David K. Ferry | Regents’ Professor Emeritus | Quantum effects in submicron semiconductor devices and nanostructures, general development of quantum transport in open systems
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Kiran Solanki
| Associate Professor, School for Engineering of Matter, Transport and Energy
| Research interest is at the interface of solid mechanics and materials science, with a focus on the synthesis of experiment and computation to develop physically-based, structure-property relationships at multiple length scales. research interest is at the interface of solid mechanics and materials science, with a focus on the synthesis of experiment and computation to develop physically-based, structure-property relationships at multiple length scales.
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