First-principles investigation of W[sbnd]V and W[sbnd]Mo alloys as potential plasma facing materials (PFMs) for nuclear application
Loading...
Date
2021
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
Density-functional theory (DFT) based first-principles calculations were used to investigate the crystal structure, binding energy, phase stability and elastic properties of body-centered cubic (BCC) W-based binary solid solutions. The effect of alloying up to 50 atomic percent (at.%) concentration range is determined from the virtual-crystal approximation (VCA) approach. Resulting BCC solid solutions are assessed in comparison to the ideal Vegard's law. Solubility of the alloying elements is characterized by the negative enthalpy of mixing. The values of elastic constants computed for the ground state structures are used to assess the effect of alloying on the ductility and hardness. Based on current results, it seems key to strike a tricky balance between moderate Pugh's modulus ratio (B/G) between bulk and shear moduli (B,G) and elastic anisotropy (A) such that high hardness is not completely compromised at the expense of ductility.
Description
Keywords
Plasma applications, BCC W-Mo, BCC W-V, Elastic properties, Phase stability
Citation
Bolokang, A.S. et al. (2021). First-principles investigation of W[sbnd]V and W[sbnd]Mo alloys as potential plasma facing materials (PFMs) for nuclear application. International Journal of Refractory Metals and Hard Materials, 95,105448