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。
The phase stability of Zr and Ru doped Pd system has been studied using the virtual crystal approximation （VCA） in density functional theory （DFT）. Three possible VCA models have been set up for Zr and Ru doped Pd system, and elastic constants and tetragonal shear constant, bulk modulus and shear modulus, Young modulus and Cauchy press, density of states in Zr and Ru doped Pd system were also analyzed. The results show that Pd-5Ru-IZr[T（3）] is the most stable phase in Pd-Ru-Zr system according to tetragonal shear constant, and Pd-10Ru-IZr[T（2）] is the most brittle phase and has more directional bonding according to Cauchy press. Along with replacing Pd with Ru and Zr in the solution, the structure becomes unstable both energetically and geometrically, and the increase of Ru and Zr content can improve the strength of the chemical bonding and enhance the hardness of Pd-Ru system, but reduce their phase stability.
出处
《稀有金属材料与工程》
SCIE
EI
CAS
CSCD
北大核心
2015年第12期2976-2981,共6页
Rare Metal Materials and Engineering
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)
