采用第一性原理的方法针对PtZr合金，计算了在0~80 GPa高压环境下的晶格常数、弹性常数、体模量、剪切模量和电子结构。计算结果发现，PtZr合金的晶格参数，晶胞体积随着压力的增加而线性降低。分析其弹性模量，在高压环境下，PtZr合金的体模量随着压力的增加而线性增大，但剪切模量在0~40 GPa范围内随着压力的增加而增大，当达到40 GPa时出现一个极大值，当压力继恋增大时，剪切模量基本趋于稳定。这种弹性模量的变化主要是因为在高压条件下，Pt的5d 电子轨道上的电子和Zr的4d电子轨道的电子相互作用增强，形成较强的金属键所致。
The lattice parameters, volume, elastic constants, bulk modulus, shear modulus and electronic structure of PtZr intermetallics under high pressure were studied by first-principle approach. With increase of the pressure, the lattice parameters and volume of PtZr were linearly decreased. By the calculation of elastic modulus it was indicated that the bulk modulus was increased with the pressure increase. However, the shear modulus reached the biggest values at the pressure of 40 GPa and tended to stable with continuously increase of pressure. The variation of shear strength is derived from the strongly hybridization between Pt(5d) states and Zr(4d) state forming the Pt(d)-Zr(d) metallic bonds.
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