Structural, Stability, Mechanical, and Thermophysical properties of W(1-x)-TM(x) - A Molecular Dynamics study

The mechanical, thermodynamic and stability characteristics of W 1-x -TM x alloys, where TM (Transition Metal) represents Cr, Fe, Mo, Ni, V, and x varies from 0 to 10 %, were investigated using molecular dynamics (MD) simulation. Unlike most previous studies that focus on individual alloy systems, this work provides a unified and systematic comparison of multiple W–TM alloys within the same computational framework and concentration range, enabling direct ranking of alloying effects. The mechanical properties of tungsten-based alloys were assessed by examining the elastic constants, and moduli, B/G ratio, Cauchy pressure, while their thermal characteristics were investigated through the analysis of Debye temperature, minimum thermal conductivity, and melting point. Results show that the binary W-TM alloys exhibit lower mechanical strength than pure W, especially W-Cr, W-Ni, and W-Fe alloys. Nevertheless, incorporating TMs into W results in an increased B/G ratio and Poisson's ratio, suggesting that alloying with these metals can greatly improve the ductility of pure W. Notably, the metallic bonding of pure W is strengthened, particularly by doping W-Ni alloy. W-V exhibits a greater impact on the Debye temperature compared to other elements doped in W, demonstrating resistance to high temperatures. Furthermore, thermal conductivity of pure W is enhanced just by the addition of Mo, and TMs reduce the pure W melting point.