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large scale molecular dynamics

Interatomic potentials for Metal-Si/Ge/C/SiC systems

We have combined the EAM and the SW and the TF potentials in one  functional form. This functional form allows the modeling of metals, covalent systems, and mixed systems (M-Si,Ge,C,SiC) very efficiently allowing the study of  large systems. The combined potential retains the properties of the original EAM, SW and TF potentials for the pure elements thus limiting the fitting only for the cross interactions. The potential iscalled as the "Angular-dependent  Embedded Atom Method".

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Post-Doc Positions in Computational Materials / Computational Chemistry at The University of Texas at Arlington

We are seeking two post-doctoral researchers to pursue computational studies of polymer-derived high-temperature ceramics, which exhibit an unusual structure at the nano-scale. Projects involve quantum and classical molecular dynamics simulations, modeling structure formation and fracture mechanics, solid state and gas-solid thermodynamic processes, and oxidation behavior.

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