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Effect of pressure on the structural, electronic and mechanical properties of ultraincompressible W2B
RSC Advances ( IF 3.9 ) Pub Date : 2018-10-18 00:00:00 , DOI: 10.1039/c8ra05706k Zhen Qin 1 , Weiguang Gong 1 , Xianqi Song 1 , Menglong Wang 1 , Hongbo Wang 1 , Quan Li 1
RSC Advances ( IF 3.9 ) Pub Date : 2018-10-18 00:00:00 , DOI: 10.1039/c8ra05706k Zhen Qin 1 , Weiguang Gong 1 , Xianqi Song 1 , Menglong Wang 1 , Hongbo Wang 1 , Quan Li 1
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The crystal structures of W2B 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 I4/m symmetry is the most stable at 0–50 GPa. The theoretical elastic properties and phonon spectroscopy confirmed that I4/m W2B is both mechanically and dynamically stable. The calculated band structure and density of states show that I4/m W2B 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 W2B exhibits excellent ultraincompressible properties and high strength. The combination of superior conductivity and mechanical properties reveals that W2B can be used for hard coatings and electrical measurements.
中文翻译：
压力对超不可压缩 W2B 结构、电子和机械性能的影响
W 2 B的晶体结构已通过群结构搜索方法在环境和高压条件下进行了广泛的研究。我们计算的热力学焓数据表明具有I 4/ m对称性的四方相在 0-50 GPa 时最稳定。理论弹性特性和声子光谱证实I 4/ m W 2 B 是机械和动态稳定的。计算的能带结构和态密度表明I 4/ m W 2B 是金属的，随着电子拓扑跃迁的发生，电子特性对外部压力的变化很敏感。模拟的高弹性模量、硬度和应变-应力关系表明，W 2 B 表现出优异的超不可压缩性能和高强度。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。
更新日期：2018-10-18
中文翻译：
压力对超不可压缩 W2B 结构、电子和机械性能的影响
W 2 B的晶体结构已通过群结构搜索方法在环境和高压条件下进行了广泛的研究。我们计算的热力学焓数据表明具有I 4/ m对称性的四方相在 0-50 GPa 时最稳定。理论弹性特性和声子光谱证实I 4/ m W 2 B 是机械和动态稳定的。计算的能带结构和态密度表明I 4/ m W 2B 是金属的，随着电子拓扑跃迁的发生，电子特性对外部压力的变化很敏感。模拟的高弹性模量、硬度和应变-应力关系表明，W 2 B 表现出优异的超不可压缩性能和高强度。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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