Abstract
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.
Highlights
Tungsten (W) is a body-centered cubic (BCC) rare metal, and it has the highest melting point (3680 K) of all the known elements [1]
It can be seen that the lattice constant decreases linearly at the rate of ∼0.0029 Å per GPa of the applied pressure. This indicates that the structure of single-crystal tungsten tends to be more densely compacted upon hydrostatic compression
We conducted molecular dynamics (MD) simulations to systematically study the structural and mechanical properties of single-crystal tungsten under different hydrostatic pressures
Summary
Tungsten (W) is a body-centered cubic (BCC) rare metal (structured in Im3m), and it has the highest melting point (3680 K) of all the known elements [1]. The high-pressure behavior of tungsten has gained extensive attention due to its importance in the control of its electronic structure [11] and diamond anvil cell applications [12]. Numerous experimental and theoretical studies on the structural and elastic properties of tungsten under high pressures have been performed. The diamond anvil cell experiments [13] show that the BCC crystalline structure of tungsten remains stable up to an extremely high pressure of 153 GPa at room temperature. The high-pressure elastic properties of tungsten are commonly measured by utilizing ultrasonic interferometry techniques. Despite the numerous investigations discussed above, a systematic study of the structural and mechanical properties of tungsten under high pressures has not yet been conducted. To date, very little is known about the high-pressure dynamical response of tungsten under tensile loading due to limitations in experimental conditions
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