合金元素对Pt基合金热弹性性能的影响  

Effect of alloying elements on thermoelastic properties of Pt-based alloys

作　　者：余威 种晓宇 干梦迪 魏燕 张爱敏 胡昌义 冯晶[1] Wei YU;Xiao-yu CHONG;Meng-di GAN;Yan WEI;Ai-min ZHANG;Chang-yi HU;Jing FENG(Faculty of Materials Science and Engineering,Kunming University of Science and Technology,Kunming 650093,China;Sino-Precious Metals Holding Co.,Ltd.,Kunming 650106,China)

机构地区：[1]昆明理工大学材料科学与工程学院,昆明650093 [2]昆明贵研新材料科技有限公司,昆明650106

出　　处：《Transactions of Nonferrous Metals Society of China》2023年第6期1851-1861,共11页中国有色金属学报（英文版）

基　　金：the financial support from the Rare and Precious Metals Material Genetic Engineering Project of Yunnan Province,China(Nos.202102AB080019-1,202002AB080001-1);the Yunnan Fundamental Research Projects,China(Nos.202101AW070011,202101BE070001-015);the Youth Project of Yunnan Basic Research Program,China(No.202001AU070033)。

摘　　要：采用基于第一性原理计算的准静态近似方法,研究33种合金元素对Pt基合金热弹性性能的影响。研究表明:当稀土元素(Y、La、Ce或Th)固溶进入Pt基体后,由于稀土元素和Pt之间的平均键长较长,Pt基合金Pt_(31)X的弹性常数和弹性模量变小;与纯Pt相比,合金元素Ta、Nb、V、W或Mo固溶进入Pt基体后会产生强烈的电子局域化并使平均键长缩短,从而提高Pt基合金的杨氏模量;同时,由于Pt_(31)X(X=Ta,Nb,V,W和Mo)的平均键长随温度的升高缓慢增加,因此,其模量温度系数较小,其中,Pt_(31)W的模量温度系数最小(-15.82×10^(-5)K^(-1))。因此,W、Ta、Mo、Nb或V是潜在的具有增强Pt弹性稳定性的合金元素。Quasi-static approximation based on first-principles calculations was adopted to explore the effect of 33 alloying elements on the thermoelastic properties of Pt-based alloys.The elastic constants and moduli of Pt-based alloy Pt_(31)X were generally lower when rare earth elements(RE=Y,La,Ce,or Th)were dissolved in the Pt matrix,mainly attributed to the higher average bond length between RE and Pt.Pt_(31)X with X=Ta,Nb,V,W,or Mo showed lower average bond lengths and stronger electron localizations than pure Pt,resulting in higher Young’s moduli.Meanwhile,the temperature coefficients of the moduli for Pt_(31)X(X=Ta,Nb,V,W,and Mo)were lower in the Pt-based alloys because the average bond length increased slowly with the increase of temperature,among which Pt_(31)W showed the lowest value of−15.82×10^(-5)K^(-1).Therefore,W,Ta,Mo,Nb,or V are considered as the candidate alloying elements for improving the elastic stability.

关 键 词：第一性原理计算 热学性质 弹性性质 准静态近似 Pt基合金 

分 类 号：TG113[金属学及工艺—物理冶金]