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Ab Initio Density Functional Theory Method Study on the MoNbTaVW Alloy System

By Yan Yang1, Ebrahim Khosravi1, Guoqiang Li1, Patrick Mensah1, Dwayne Jerro1, Samuel Ibekwe1, Ghanashyam Joshi1, Boliang Zhang2, Shengmin Guo2, and Shizhong Yang1

1. Southern University and A & M College 2. Louisiana State University

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The high-entropy alloy (HEA) MoNbTaVW system was studied through ab initio density
functional theory (DFT) method and weighted random body centered cubic structure (BCC) models. The bulk modulus is calculated through Birch-Murnaghan equation of states fitting. The three simulation models studied give a weighted bulk modulus 232 GPa. Besides major metallic bonding in the bulk alloy, weak partial covalent bonding are found at Mo-Nb, Nb-Ta, Nb-V, Ta-V and Mo-Nb interatomic bondings. Bader charge analysis from the three models simulation shows that the W and Mo atoms are gaining electrons from Ta and V atoms while Nb atom has minor charge transfer, close to neutral atom. Our simulations confirm the accuracy of the DFT method on alloy simulation and lay a solid base for thermal dynamics simulation and 3D laser printing research.