First-principles study on the mechanical properties and thermodynamic properties of Mo–Ta alloys

Abstract

The mechanical properties, thermodynamic properties and electronic structure of Mo 1−x Ta x (Mo-Ta) alloys (x=0, 0.0625, 0.125, 0.25, 0.3125, 0.5 and 1) were calculated by using firstprinciples. The electronic structure of Mo-Ta alloys was analysed by the projected density of states (PDOS). The low temperature heat capacity was estimated by Fermi energy and Debye temperature. It is shown that the formation enthalpy will decrease with the increase of Ta content, and the cohesive energy will increase with the increase of the Ta content. On the other hand, the addition of Ta atoms will reduce the strength and improve the ductility of Mo-Ta alloys, the Debye temperature will decrease and the low temperature heat capacity will be improved with the increase of the Ta content. All these results will be useful for the research of new plasma grid (PG) materials, which is mainly used in neutral beam injection (NBI) systems to produce negative hydrogen ions.

First-principles study of mechanical and thermodynamic properties of W-V alloys

“…Debye temperature Debye temperature can reflect the binding force between atoms and the highest frequency of atom vibration [18]. The following equations are adopted to calculate the Debye temperature by elastic moduli [37][38][39][40]:…”

Structural descriptors evaluation for MoTa mechanical properties prediction with machine learning

“…Since the shape stability is mainly determined by the mechanical properties, it is important to predict the mechanical properties of MoTa alloy accurately. In previous researches, the electronic structures and the mechanical properties of MoTa alloys were estimated by first-principles calculation [2][3][4]. In addition, Masuda-Jindo et al used the free energy formulae derived by the statistical moment method to investigate temperature dependence of the ideal tensile and shear strength of MoTa alloy [5].…”

The Effect of Vanadium Doping on Carbon Behavior in Tungsten: A First‐Principle Study

“…[16,17] As is known to all that alloying can get a new kind of material which possesses better properties. [18][19][20] W and W alloys usually possess the properties of low tritium inventory and low erosion rate under the extreme service environment. [21][22][23] From previous researches, it is a wise choice to alloy tungsten with other elements to improve the properties of it, such as Ti, Zr, [24] and Ni.…”