Al3M(M=Ti, Zr, Hf)亚稳相和平衡相的价电子结构分析

黄炼

doi:10.3724/SP.J.1037.2011.00742

金属学报 >

2012 , Vol. 48 >Issue 4: 492 - 501

DOI: https://doi.org/10.3724/SP.J.1037.2011.00742

论文

Al₃M(M=Ti, Zr, Hf)亚稳相和平衡相的价电子结构分析

黄炼

展开

北京工业大学材料科学与工程学院, 北京 100124

黄炼, 男, 1984年生, 硕士生

收稿日期: 2011-11-30

修回日期: 2012-03-26

网络出版日期: 2012-04-11

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

收起

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

HUANG Lan

Expand

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

Received date: 2011-11-30

Revised date: 2012-03-26

Online published: 2012-04-11

Supported by

National Basic Research Program of China (No. 2012CB723307)

Fold

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

本文引用格式

黄炼 . 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 . DOI: 10.3724/SP.J.1037.2011.00742

Abstract

The valence electron structure of Al₃M(M=Ti, Zr, Hf) with three crystal structures (L1₂, D0₂₂, D0₂₃) and the corresponding strongest bond energy (E_A) values have been calculated from the empirical electron theory (EET) of solids and molecules. Based on the calculated E_A, the stability of the phases with different structures and the sequence of phase transition have been analyzed semi--quantitatively. The results showed that, the E_A 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 E_Aof 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 E_A is supposed to be a measure for the stability of metastable phase. The calculated E_Aof L1₂ structure implied the phase stability in the order of Al₃Ti₃Zr₃Hf, which was the same as that from the transition temperatures experimentally. The E_A 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

参考文献

[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. J Phase Equilib, 1996; 17: 117

[5] Murray J, Peruzzi A, Abriata J P. J Phase Equilib, 1992; 13: 227

[6] Okamoto H. J Phase Equilib Diffus, 2006; 27: 538

[7] Srinivasan S, Desch P B, Schwarz R B. Scr Metall Mater, 1991; 25: 2513

[8] Schwarz R B, Desch P B, Srinivasan S, Nash P. Nanostruct Mater, 1992; 1: 37

[9] Srinivasan S, Desch P B, Schwarz R B. In: Turchi P E A, Gonis A eds., Statics and Dynamics of Alloy Phase Transformation.New York: Plenum Press, 1994: 81

[10] Knipling K E, Dunand D C, Seidman D N. Metall Mater Trans,2007; 38A: 2553

[11] Knipling K E, Dunand D C, Seidman D N. Z Metallkd, 2006; 97: 246

[12] Perdew J P, Zunger A. Phys Rev, 1981; 23B: 5048

[13] Wu Z G, Cohen R E. Phys Rev, 2006; 73B: 235116--1

[14] Yu R H. Chin Sci Bull, 1978; 23: 217

     (余瑞璜. 科学通报, 1978; 23: 217)

[15] Yu R H. Chin Sci Bull, 1981; 26: 206

     (余瑞璜. 科学通报, 1981; 26: 206)

[16] Carlsson A E, Meschter P J. J Mater Res, 1989; 4: 1060

[17] Ghosh G, Asta M. Acta Mater, 2005; 53: 3225

[18] Kaufman L, Nesor H. Can Metall Q, 1975; 14: 221

[19] Colinet C, Pasturel A. Intermetallics, 2002; 10: 751

[20] Alcock C B, Jacob K T, Zador S. At Energy Rev, 1976; 6: 1

[21] Guo J Q, Ohtera K. Mater Lett, 1996; 27: 343

[22] Anderson O K. Phys Rev, 1975; 12B: 3060

[23] Colinet C, Pasturel A. J Alloys Compd, 2001; 319: 154

[24] Meschel S V, Kleppa O. J Alloys Compd, 1993; 191: 11

[25] Colinet C, Pasturel A. Phys Rev, 2001; 64B: 1

[26] Wen J B, Ren M H, Chen S P, Rong Y H. J Shanghai Jiao Tong Univ,1998; 32: 73

     (文九巴, 任敏华, 陈世朴, 戎咏华. 上海交通大学学报, 1998; 32: 73)

[27] Li P J, Ye Y C, He L J. Chin Sci Bull, 2008; 53: 1345

     (李培杰, 叶益聪, 何良菊. 科学通报, 2008; 53: 1345)

[28] Gao Y J, Zhong X P, Liu H, Wu W M. Guangxi Sci, 2003; 10: 32

     (高英俊, 钟夏平, 刘慧, 吴伟明. 广西科学, 2003; 10: 32)

[29] Liu Z L, Li Z L, Liu W D. Electron Structure of the Interface and Interfacial Properties. Beijing: Science Press, 2002: 7

     (刘志林, 李志林, 刘伟东. 界面电子结构与界面性能. 北京: 科学出版社, 2002: 7)

[30] Zhang R L. Acta Sci Nat Univ Jilinensis, 1984; 3: 74

     (张瑞林. 吉林大学自然科学学报, 1984; 3: 74)

[31] Zhang R L. The Empirical Electron Theory of Solids and Molecules.Jilin: Jilin Science and Technology Press, 1993: 268

     (张瑞林. 固体与分子经验电子理论. 吉林: 吉林科技出版社, 1993: 268)

[32] Liu Z L. Valence Electron Structure and Composition Design of Alloy. Jilin: Jilin Science and Technology Press, 1990: 1

     (刘志林. 合金价电子结构与成分设计. 吉林: 吉林科学技术出版社, 1990: 1)

[33] Peng K, Yi M Z, Ran L P. Acta Metall Sin, 2006; 42: 1125

     (彭可, 易茂中, 冉丽萍, 金属学报, 2006; 42: 1125)

[34] Nes E. Acta Metall, 1972; 20: 499

[35] Ryun N. Acta Metall, 1969: 17: 269

[36] Xu J H, Freeman A J. Phys Rev, 1990; 41B: 12553

[37] Nicholson D M, Schneibel J H, Shelton W A. Mater Res Soc,1991; 186: 229

[38] Emmauel C, Sanchez J M. Phys Rev, 2002; 65B: 094105

[39] Hu G X, Cai X, Rong Y H. Fundamentals of Materials Science.2nd Ed., Shanghai: Shanghai Jiao Tong University Press, 2003: 359

     (胡赓祥, 蔡, 戎咏华.材料科学基础. 第二版, 上海: 上海交通大学出版社, 2003: 359)

[40] Asboll K, Ryum N. Inst Met, 1973; 101: 14

[41] Knipling K E, Dunand D C, Seidman D N. Acta Mater, 2008; 56: 114

Options

文章导航

模态框（Modal）标题

摘要

本文引用格式

Abstract

参考文献