The EOS & Materials Theory (EMT) Group in the Physics Division performs theoretical and computational condensed-matter and materials physics research in support of major Department of Energy and LLNL programs, including Advanced Simulation and Computing (ASC) , Laboratory Directed Research and Development (LDRD) , Scientific Discovery through Advanced Computing (SciDAC) , and Basic Energy Sciences (BES) . This research includes fundamental quantum, atomistic, and multiscale modeling of materials properties over wide ranges of temperature and pressure and can extend from bulk solids and liquids to defects and nanostructures. The major focus of the Group is on understanding and elaborating the structural, thermodynamic, defect, and mechanical properties of materials.
In the area of structural and thermodynamic properties the EMT Group studies both equilibrium and non-equilibrium phenomena and is concerned with the development and application of accurate multiphase equations of state (EOS) and high-pressure structural phase diagrams. The Group is also responsible for creating and maintaining EOS data libraries for a wide range of materials. Current forefront research includes the development of quantum simulation methods for high-Z metals and the study of f-electron materials with strong electron-electron correlation.
In the area of defects and mechanical properties the EMT Group investigates fundamental phenomena underlying the strength and failure of materials, including dynamic behavior at high strain rates, and it actively participates in a Laboratory-wide effort aimed at developing a predictive multiscale modeling capability for metals. Current forefront research includes fundamental studies of high-pressure and high-temperature thermoelasticity, the structure, mobility, and interaction of dislocations and other defects in bcc transition metals, the development of microscale dislocation dynamics simulations of single-crystal plasticity, and petascale fracture simulations.
The EMT Group utilizes a wide array of computational methods ranging from quantum-scale first-principles and semi-empirical tight-binding electronic structure methods, atomic-scale molecular dynamics (MD) and Green's Function MD, micro-scale dislocation dynamics (DD), and continuum level modeling.
Much of the research performed by the EMT Group is done in a collaborative manner, often involving researchers both inside and outside the Group and often involving strong connections to the experimental programs at LLNL. The Group works closely with members of the Quantum Simulations , Modeling & Simulations, High-Pressure Physics, and Shock Physics Groups in the Physics Division and also interacts frequently with groups in other LLNL Directorates. There are also numerous collaborations with researchers at other institutions, and historically, members of the EMT Group have been involved in many pioneering ASC alliances with US universities.
Maintained by Randolph Q. Hood