Au_xCu_y金属间化合物的稳定性和热学性能的第一性原理研究（英文）  

First Principles Study of Stability and Thermal Properties of Au_xCu_y Compounds

作　　者：胡洁琼[1] 谢明[1] 张吉明[1] 杨有才[1] 刘满门[1] 陈永泰[1] 陈松[1] 王塞北[1] 王松[1] 

机构地区：[1]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,云南昆明650106

出　　处：《稀有金属材料与工程》2015年第11期2677-2682,共6页Rare Metal Materials and Engineering

基　　金：National Nature Science Foundation of China(U1302272,51267007,51461023,51164015);Key Project of Yunnan on Applied Fundamental Research(2011FA026);Innovative Team of Yunnan Province(2012HC027);Innovative Team of Kunming City(2012-01-01-A-R-07-0005)

摘　　要：采用密度泛函理论研究了Au_xCu_y金属间化合物的稳定性,热学和力学性能。通过计算Au_xCu_y各合金相的形成能和生成焓可知各个合金相是热力学稳定的,且计算出来的晶格常数与实验值吻合得较好。采用准简谐近似法计算了合金相的定容比热,对与化学键强度相关的德拜温度也进行了讨论。体模量,杨氏模量等弹性性质用Hill法进行了计算。通过计算声子谱和声子态密度讨论了2种不同结构AuCu合金相的稳定性。研究结果将为Au-Cu系的进一步开发应用提供理论基础。The stability and the thermal as well as mechanical properties of Au_xCu_y intermetallic compounds were investigated by density functional theory（DFT）.The calculated cohesive energy and the formation enthalpy of Au_xCu_y phases show that they are thermodynamically stable structures and the calculated lattice constants are in good agreement with those of the experiments.The heat capacities of the compounds were calculated by a quasi-harmonic approximation（QHA） method.The Debyes temperature as a function of strength of chemical binding for each compound was also discussed.The elastic properties such as bulk modulus and Young’s modulus were evaluated by Viogt-Reuss-Hill approximation.The phonon spectrum and the density of phonon states of AuCu compounds were calculated to determine the stability of two AuCu phases.The new knowledge from this study will be used for future development of Au-Cu alloy system.

关 键 词：AuxCuy金属间化合物 弹性常数 德拜温度 第一性原理 

分 类 号：TG139[一般工业技术—材料科学与工程]