The structural, elastic, vibrational, electronic and thermodynamic properties of thermodynamically important YbAu in B2 structure under pressure have been investigated by performing first principles method using DFT. The calculated lattice parameter and equilibrium volume are in good agreement with the experimental values. Zero pressure elastic constants and pressure-dependent elastic constants are positive up to 30 GPa. The resulting elastic constants are stable mechanically as they meet the Born stability condition, which makes the YbAu compound stable in nature. B/G ratio shows that the YbAu has a brittle nature while Poisson’s ratio (ν) values show that an ionic bond nature. The presented phonon dispersion curves and one-phonon DOS also confirms that this compound is stable dynamically. The electronic structure and metallic nature have been analysed quantitatively from band structure and density of states. To better illustrate the nature of bonding and charge transfer, we have studied the charge density plots and mulliken charge analysis. Also, the thermodynamic properties have been investigated under temperature and high pressure. The pressure effects on the volume of YbAu are found to be greater than the temperature effects.

通过使用 DFT 执行第一原理方法，研究了 B2 结构中在压力下具有重要热力学意义的 YbAu 的结构、弹性、振动、电子和热力学性质。计算得到的晶格参数和平衡体积与实验值吻合较好。零压力弹性常数和压力相关弹性常数为正值，最高可达 30 帕。得到的弹性常数在机械上是稳定的，因为它们满足玻恩稳定性条件，这使得 YbAu 化合物在自然界中是稳定的。B/G 比表明 YbAu 具有脆性，而泊松比 (ν) 值表明具有离子键特性。所呈现的声子色散曲线和单声子 DOS 也证实了该化合物是动态稳定的。从能带结构和态密度定量分析了电子结构和金属性质。为了更好地说明键合和电荷转移的性质，我们研究了电荷密度图和 Mulliken 电荷分析。此外，已经在高温和高压下研究了热力学性质。发现压力对 YbAu 体积的影响大于温度影响。