Computational Materials Science
Dive into the virtual world where materials are designed and tested using powerful computers. Computational materials science is the frontier of predicting and simulating the properties of materials using quantum mechanics, thermodynamics, and kinetics, enabling us to explore new realms of materials innovation without setting foot in a lab. This field is perfect for those who want to merge theoretical knowledge with practical applications to revolutionize how we create and use materials.
Participating Faculty
We have several faculty who work in computational materials science. Explore their research interests and their profiles below.
Yanfei Gao
Professor & Associate Department Head
Profile
Research Areas
Analytical and computational mechanics of materials; small scale mechanical behavior; failure of advanced structural materials; thin film heterostructures; contact and friction.
David Keffer
Professor & Associate Department Head
Profile
Research Areas
Multi-Scale materials modeling; advanced Materials for renewable energy systems; computational interpretation of X-ray & neutron scattering experiments; classical molecular dynamics simulation; density functional theory; sustainable energy, structure/property relationships in nanostructured materials; coarse-Grained Modeling of polymers.
Haixuan Xu
Associate Professor
Profile
Research Areas
Computational Materials Science; density Functional Theory and Atomistic Simulations; defect interaction and radiation effects; deformation mechanism and electronic/magnetic effects on mechanical properties of structural alloys; electromagnetic coupling and flexoelectric effects; materials for neuromorphic computing; mesoscale computational methods.
Machine Learning
The intersection of machine learning and materials science is an exciting new domain where big data and predictive algorithms can lead to discovering new materials and optimizing their properties. For those intrigued by the idea of artificial intelligence accelerating the pace of materials discovery and eager to harness the power of data in shaping the future of materials, this field offers endless opportunities.
Participating Faculty
We have several faculty who work in computational materials science. Explore their research interests and their profiles below.
Mahshid Ahmadi
Assistant Professor
Profile
Research Areas
Dynamic materials and devices; synthesis and development of solution processable hybrid materials; electronic and ionic transport in semiconductors; probing time-resolved dynamics; and development of novel materials for high energy radiation sensors
Gerd Duscher
Professor
Profile
Research Areas
Electrical activity at interfaces and crystal defects; atomic and electronic structure at interfaces; atomic resolution Z-contrast imaging; atomic resolution electron energy-loss spectroscopy; and atomic structure calculations with density functional theory.
Sergei Kalinin
Weston Fulton Professor
Profile
Research Areas
Direct atomic fabrication by electron beams and scanning probes; ferroelectrics, memristors, and information technology materials; and scanning Probe Microscopy