Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides

• Published in: Journal of materials chemistry. C, Materials for optical and electronic devices Vol. 3; no. 33; pp. 8649 - 8658
• Main Authors: Schmidt, Kevin M, Buettner, Alex B, Graeve, Olivia A, Vasquez, Victor R
• Format: Journal Article
• Language: English
• Published: 01.01.2015
• Subjects: Density functional theory; Mathematical models; Mechanical properties; Molecular dynamics; Optimization; Production methods; Strontium; Thermoelectricity
• ISSN: 2050-7526; 2050-7534
• DOI: 10.1039/c5tc01398d

Alkaline earth hexaborides are thermoelectric materials with unique thermophysical properties that have a broad variety of applications with great potential for new uses in fields such as light-weight armor development, gas storage, and n-type thermoelectrics. In this work, we introduce a modeling framework to simulate the basic mechanical behavior of these materials with molecular dynamics. We use a combination of density functional theory, molecular dynamics, and optimization methods to produce a set of interatomic potentials which can describe accurately the equilibrium energetics and mean-square displacements of atoms within these bulk hexaborides. The model works particularly well for hexaborides with large cations. Pairwise potentials are developed using DFT and MD methods for a new model to describe energies and dynamics in alkaline-earth hexaborides.