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Effect of pressure on the structural, electronic and mechanical properties of ultraincompressible W2B

机译：压力对超压缩W2B的结构，电子和机械性能的影响

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The crystal structures of W _(2) B have been extensively investigated by the swarm structure searching method at ambient and high-pressure conditions. Our calculated thermodynamic enthalpy data suggests that the tetragonal phase with I 4/ m symmetry is the most stable at 0–50 GPa. The theoretical elastic properties and phonon spectroscopy confirmed that I 4/ m W _(2) B is both mechanically and dynamically stable. The calculated band structure and density of states show that I 4/ m W _(2) B is metallic and the electronic properties are sensitive to changes in external pressure with the occurrence of an electronic topological transition. The simulated high elastic modulus, hardness and strain–stress relationships reveal that W _(2) B exhibits excellent ultraincompressible properties and high strength. The combination of superior conductivity and mechanical properties reveals that W _(2) B can be used for hard coatings and electrical measurements.
机译：W_（2）B的晶体结构已通过群体结构搜索方法在环境和高压条件下进行了广泛研究。我们计算出的热力学焓数据表明，对称性为I 4 / m的四方相在0–50 GPa时最稳定。理论弹性性质和声子光谱证实，I 4 / m W _（2）B在机械和动态上均稳定。计算出的能带结构和状态密度表明，I 4 / m W _（2）B是金属的，并且电子性质对随着电子拓扑跃迁的发生而对外部压力的变化敏感。模拟的高弹性模量，硬度和应变应力关系表明，W _（2）B具有出色的超压缩性能和高强度。优异的导电性和机械性能的结合表明，W _（2）B可用于硬涂层和电测量。

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