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采用密度泛函理论中的虚拟晶体近似方法研究了Zr和Ru掺杂Pd体系的相结构稳定性。搭建了3种可能的虚拟晶体近似模型,并计算了体系的弹性常数正方剪切常数、体模量、剪切模量、杨氏模量、Cauchy压力值和态密度等。计算结果表明根据正方剪切常数判断Pd-5Ru-1Zr[T(3)]是Pd-Ru-Zr体系中最稳定的相,根据Cauchy压力值判断Pd-10Ru-1Zr[T(2)]是硬脆相,并且具有较强的方向键,随着Ru和Zr原子逐步替代Pd原子,体系的化学键强度和硬度逐渐增大,但是相结构稳定性有所降低。
The phase structure stability of Pd-doped Zr and Ru systems was investigated using the virtual crystal approximation method in density functional theory. Three possible virtual crystal approximation models were constructed and the square shear constants, bulk modulus, shear modulus, Young’s modulus, Cauchy pressure and density of states of the system were calculated. The calculated results show that Pd-5Ru-1Zr [T (3)] is the most stable phase in the Pd-Ru-Zr system according to the square shear constant and Pd-10Ru-1Zr [T Hard and brittle phase, and have strong directional bonds. With the gradual replacement of Pd atoms by Ru and Zr atoms, the chemical bond strength and hardness of the system gradually increase, but the phase structure stability decreases.