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“Material Property Predictions with the Vienna Ab Initio Simulation Package (VASP)”

Louis Hector, General Motors

Wednesday, November 10, 2010 at 3:30 p.m.
(Refreshments at 3:00 pm)
327 McVey Hall


The Vienna Ab Initio Simulation package (VASP), a plane wave density functional theory (DFT) code, is a fast and efficient computational engine for material property predictions. This presentation will focus on VASP/DFT predictions of material properties of interest to the automotive industry. Following a brief overview of DFT and a vision for multiscale materials modeling, we begin with an approach to computing components of the elasticity tensor, Cij. Theoretical results for selected elements that span the periodic table are examined. Next, we use computed Cij to explore elastic instability with the Born stability criteria and lattice dynamics. The role of thermodynamics in structure prediction and structure discrimination is examined for Li2NH and Mg2NiH4, two solid state hydrides. The quasi-harmonic approach to computing Cp(T) and aij(T), two important thermophysical properties, is applied to selected elements and compounds. The presentation will conclude with results from a recent study of self-diffusion in Mg and Zn, and brief comments on impurity diffusion in solids. The importance of comparing theoretical predictions with available experimental data is emphasized throughout the presentation.