金属学报  2012, Vol. 48 Issue (4): 492-501    DOI: 10.3724/SP.J.1037.2011.00742

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Al3M(M=Ti, Zr, Hf)亚稳相和平衡相的价电子结构分析

黄炼,高坤元,文胜平,黄晖,王为,聂祚仁

北京工业大学材料科学与工程学院, 北京 100124

VALENCE ELECTRON STRUCTURE ANALYSIS OF EQUILIBRIUM AND METASTABLE PHASES OF Al3M(M=Ti, Zr, Hf)

HUANG Lian, GAO Kunyuan, WEN Shengping, HUANG Hui, WANG Wei, NIE Zuoren

College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124

黄炼,高坤元,文胜平,黄晖,王为,聂祚仁. Al₃M(M=Ti, Zr, Hf)亚稳相和平衡相的价电子结构分析[J]. 金属学报, 2012, 48(4): 492-501.
. VALENCE ELECTRON STRUCTURE ANALYSIS OF EQUILIBRIUM AND METASTABLE PHASES OF Al₃M(M=Ti, Zr, Hf)[J]. Acta Metall Sin, 2012, 48(4): 492-501.

摘要 参考文献 相关文章 Metrics 全文: PDF(633 KB)   摘要: 本文运用固体与分子经验电子理论(EET)计算了Al3M(M=Ti, Zr, Hf)的3种晶体结构(L12, D022, D023)的价电子结构和最强键键能, 并依此对各种结构的相稳定性及相变顺序做半定量分析. 结果显示: 各平衡相, 即D022-Al3Ti, D023-Al3Zr 和D022-Al3Hf, 其最强键键能分别为57.7, 71.6和 75.6 kJ/mol, 与对应平衡相的熔点高低次序一致, 确认了EET计算结果的可靠性. 使用这一方法计算获得Al3Ti, Al3Zr 和Al3Hf的最强键键能, 依此得出各亚稳相向平衡相的转变顺序与实验结果及第一性原理计算的结果相同. EET计算的最强键键能可作为评价亚稳相稳定性的一个判据. 据此, 由计算获得 L12型Al3M最强键键能推论各相的稳定性次序为Al3Ti3Zr3Hf, 与实验所得的相稳定性次序一致, 表明最强键键能作为亚稳相稳定性判据的正确性. 关键词 ： 价电子结构,  Al3M(M=Ti, Zr, Hf),  亚稳相,  相的稳定性     Abstract：The valence electron structure of Al3M(M=Ti, Zr, Hf) with three crystal structures (L12, D022, D023) and the corresponding strongest bond energy (EA) values have been calculated from the empirical electron theory (EET) of solids and molecules. Based on the calculated EA, the stability of the phases with different structures and the sequence of phase transition have been analyzed semi--quantitatively. The results showed that, the EA of the equilibrium phases, i.e., D022-Al3Ti, D023-Al3Zr and D022-Al3Hf, were 57.7, 71.6 and 75.6 kJ/mol, respectively, which showed the same trend in magnitude with the corresponding melting point. This consistence supports the reliability of EET--based calculation results. Similarly, the EAof Al3Ti, Al3Zr and Al3Hf with three structures have been calculated and the calculated phase transition sequences are the same as the experimental results and those from first--principles calculation. The L12-type metastable phases of three intermetallic compounds exhibit many excellent characteristics, whereas their phase stability is crucial for application. The EA is supposed to be a measure for the stability of metastable phase. The calculated EA of L12 structure implied the phase stability in the order of Al3Ti3Zr3Hf, which was the same as that from the transition temperatures experimentally. The EA calculated by EET, therefore, could be a good measure for the stability of metastable phase. Key words： valence electron structure    Al3M(M=Ti, Zr, Hf)    metastable phase    phase stability 收稿日期: 2011-11-30      基金资助: 国家自然科学基金项目51101001, 国家重点基础研究发展计划项目2012CB619503和高校博士学科点专项基金20091103120015资助 作者简介: 黄炼, 男, 1984年生, 硕士生 服务 把本文推荐给朋友 加入引用管理器 E-mail Alert RSS 作者相关文章 黄炼 44.8K 链接本文: https://www.ams.org.cn/CN/10.3724/SP.J.1037.2011.00742      或      https://www.ams.org.cn/CN/Y2012/V48/I4/492 [1] Zhang Y G, Han Y F, Chen G L, Guo J T, Wan X J, Feng D. Intermetallic Compounds of Structural Materials. Beijing:International Industry Press, 2001: 833     (张永刚, 韩雅芳, 陈国良, 郭建亭, 万晓景, 冯涤. 金属间化合物结构材料.北京: 国际工业出版社, 2001: 833) [2] Hui L H, Geng H R, Wang S R, Xu J.  Mech Eng Mater, 2007; 31: 1     (惠林海, 耿浩然, 王守仁, 徐杰. 机械工程材料, 2007; 31: 1) [3] Chen G L.  Mater Rev, 2000; 24: 1     (陈国良. 材料导报, 2000; 24: 1) [4] Ding J J, Qin G W, Hao S M, Wang X T, Chen G L. 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