Computational Materials Science

view of tacc looking down row of servers

Computer simulations are used increasing in Materials Science and Engineering to both develop new materials and to better explain the properties of existing materials. Tools such as molecular dynamics simulations, density functional theory, and finite element modeling are used to understand atomic and crystal structure, phase and microstructure evolution, and their correlations with electronic, transport, and mechanical properties.

Associated Graduate Program Faculty

Condensed matter theory and first principles modeling of materials for nanoelectronics and nanophotonics.
 

Materials theory and simulations related with electronics, optoelectronics, energy conversion and energy storage (e.g. transistors, solar cells, batteries/ supercapacitors, electro/photoelectro-catalysis), with particular interest in emerging materials such as 2D materials and topological materials.

Venkat Subramanian
Model-based Battery Management System (BMS) and design of current and next-generation batteries, electrochemical engineering, nonlinear model predictive control, real-time simulation, efficient simulation of phase-field, and multiscale models, differential-algebraic equations.

Eric Taleff
Development of material constitutive models for inclusion in FEM simulations; applications to welding, automotive structural materials, refractory metals.

James Chelikowsky
Computational applications of quantum theory to understand, design and discover properties of materials.
  
Feliciano Giustino
Ex-novo computational materials discovery and design; quantum theory of solids; high-performance computing; development and application of first-principles computational methods and software; materials for energy, electronics, and quantum technologies; electronic, optical, and transport properties of advanced functional materials.
 
Graeme Henkelman
Development of computational methods to model atomic scale dynamics in active materials; materials design for energy applications including catalysts and batteries.

Rui Huang
Mechanics of polymer gels and soft materials, two-dimensional (2D) nanomaterials and thin films, thermomechanical reliability of microelectronic devices and packaging, multiscale modeling and simulations.

Gyeong Hwang
First principles-based multiscale modeling; synthesis-structure-property relationships of nanostructured materials; surface and interface chemistry; defect and dopant structure and dynamics; semiconductor processing; fuel cells; electrochemical energy storage.

Kenneth Liechti
Deformation and failure mechanisms in multilayered materials and structures using a combination of experimental and numerical stress analytical techniques; interfacial force microscopy; nanoindentation of ultra thin films and self-assembled monolayers; mechanics of adhesion and friction; interfacial fracture mechanics, composite materials; microelectronics packaging.

Yaguo Wang
Theoretical and computational studies of atomic-level carrier transport with lattice dynamics and molecular dynamics simulations.