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| Au-Pd-M (M=Mo, Y, Zr)合金相结构稳定性的模拟计算研究 |
| Thermodynamic Calculation of Structure Stabilities of Au-Pd-M (M=Mo, Y, Zr) |
| Received:August 01, 2014 |
| DOI： |
| 中文关键词: 金属材料 第一性原理 Au-Pd-M(M=Mo, Y, Zr) 固溶体 中间相 |
| 英文关键词: metal materials first-principle Au-Pd-M(M=Mo, Y, Zr) solid solution intermetallic compound |
| 基金项目:国家支撑计划(2012BAE06B08)、国家自然科学基金(u0837601)、昆明市科技创新团队(20120101AR070005)和云南省创新团队项目(2012HC027)。 |
| Author Name | Affiliation | E-mail | | WANG Saibei | State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Sino-platinum Metals Co. Ltd., Kunming Institute of Precious Metals, Kunming 650106, China | 77481311@163.com | | QIU Honglian | State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Sino-platinum Metals Co. Ltd., Kunming Institute of Precious Metals, Kunming 650106, China | | | ZHANG Jiming | State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Sino-platinum Metals Co. Ltd., Kunming Institute of Precious Metals, Kunming 650106, China | | | HU Jieqiong | State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Sino-platinum Metals Co. Ltd., Kunming Institute of Precious Metals, Kunming 650106, China | | | WANG Song | State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Sino-platinum Metals Co. Ltd., Kunming Institute of Precious Metals, Kunming 650106, China | | | CHEN Yongtai | State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Sino-platinum Metals Co. Ltd., Kunming Institute of Precious Metals, Kunming 650106, China | | | YANG Youcai | State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Sino-platinum Metals Co. Ltd., Kunming Institute of Precious Metals, Kunming 650106, China | | | WEI Kuan | State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Sino-platinum Metals Co. Ltd., Kunming Institute of Precious Metals, Kunming 650106, China | | | XIE Ming | State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Sino-platinum Metals Co. Ltd., Kunming Institute of Precious Metals, Kunming 650106, China | |
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| 中文摘要: |
| 采用基于密度泛函理论的第一性原理赝势平面波方法，计算了Au-Pd-M(M=Mo, Y, Zr)合金中可能存在的各种合金相的结合能与生成焓，讨论了合金相的稳定性。结果表明，Au-Pd-M固溶体中，添加质量比为1%的Mo元素形成的固溶体，其结合能与生成焓是Au-Pd-M(M=Mo, Y, Zr)系固溶体中最低的。Au-Pd-Y系合金中最为稳定的中间相是YPd3。Au-Pd-Zr系合金中，形成PdZr2的反应最容易发生，生成的合金相也是最为稳定的，其次是AuZr3。 |
| 英文摘要: |
| According to the first-principle based on density functional theory, the stability of the alloy phases of Au-Pd-M (M=Mo, Y, Zr) alloy systems was calculated. The results show that addition of 1% Mo to Au-Pd solid solution produces the most stable phase structure. YPd3 is the most stable structure among all the intermetallic compounds formed in Au-Pd-Y, whereas among all the intermetallic compounds formed in Au-Pd-Zr, PdZr2 is the most stable structure, followed by AuZr3. |
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