Pressure Dependence of Structural and Mechanical Properties of Single-Crystal Tungsten: A Molecular Dynamics Study

In the current study, molecular dynamics (MD) simulations were performed to study the pressure dependence of the structural and mechanical properties of single-crystal tungsten. The results show that single-crystal tungsten possesses noteworthy high-pressure stability and exhibits linear lattice contraction with increasing external pressure. Consistent with the results of the performed experiments, the predicted elastic moduli, including Young’s modulus, shear modulus, and bulk modulus, as well as Poisson’s ratio and Pugh’s modulus ratio, show a clear increasing trend with the increase in pressure. Under uniaxial tensile loading, the single-crystal tungsten at high pressures experiences a phase transition from BCC to FCC and other disordered structures, which results in a stripe-like morphology in the tungsten crystal. These results are expected to deepen our understanding of the high-pressure structural and mechanical behaviors of tungsten materials