Pd-Ru-Zr体系的虚拟晶体近似研究（英文）
发布时间：2018-09-18 11:16
【摘要】：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。
[Abstract]:The phase structure stability of Zr and Ru doped Pd system was studied by using the virtual crystal approximation method in density functional theory. Three possible approximate models of virtual crystals were established and the normal shear constant bulk modulus shear modulus Young's modulus Cauchy pressure value and density of state were calculated. The results show that Pd-5Ru-1Zr [T (3)] is the most stable phase in Pd-Ru-Zr system based on the square shear constant, and Pd-10Ru-1Zr [T (2)] is a hard brittle phase based on the Cauchy pressure, and has a strong direction bond. With the Ru and Zr atoms gradually replacing Pd atoms, The chemical bond strength and hardness of the system increased gradually, but the stability of phase structure decreased.
【作者单位】： 昆明贵金属研究所稀贵金属综合利用新技术国家重点实验室;
【基金】：National Natural Science Foundation of China(u0837601) Key Project of Yunnan on Applied Fundamental Research(2011FA026) Innovative Team of Yunnan Province based on Sino-Platinum Metals Co.,Ltd.Platinum Metals New Contact Materials and Preparation Technology(2012HC027) Innovative Team of Kunming(2012-01-01-A-R-07-0005)
【分类号】：TG146.36
，
本文编号：2247741
[Abstract]:The phase structure stability of Zr and Ru doped Pd system was studied by using the virtual crystal approximation method in density functional theory. Three possible approximate models of virtual crystals were established and the normal shear constant bulk modulus shear modulus Young's modulus Cauchy pressure value and density of state were calculated. The results show that Pd-5Ru-1Zr [T (3)] is the most stable phase in Pd-Ru-Zr system based on the square shear constant, and Pd-10Ru-1Zr [T (2)] is a hard brittle phase based on the Cauchy pressure, and has a strong direction bond. With the Ru and Zr atoms gradually replacing Pd atoms, The chemical bond strength and hardness of the system increased gradually, but the stability of phase structure decreased.
【作者单位】： 昆明贵金属研究所稀贵金属综合利用新技术国家重点实验室;
【基金】：National Natural Science Foundation of China(u0837601) Key Project of Yunnan on Applied Fundamental Research(2011FA026) Innovative Team of Yunnan Province based on Sino-Platinum Metals Co.,Ltd.Platinum Metals New Contact Materials and Preparation Technology(2012HC027) Innovative Team of Kunming(2012-01-01-A-R-07-0005)
【分类号】：TG146.36
，
本文编号：2247741
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