全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...
金属学报  2012 

Al3M(M=Ti,Zr,Hf)亚稳相和平衡相的价电子结构分析

DOI: 10.3724/SP.J.1037.2011.00742, PP. 492-501

Keywords: 价电子结构,Al3M(M=Ti,Zr,Hf),亚稳相,相的稳定性

Full-Text   Cite this paper   Add to My Lib

Abstract:

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75.6kJ/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Al3Ti

References

[1]  Liu Z L, Li Z L, Liu W D. Electron Structure of the Interface and Interfacial Properties. Beijing: Science Press, 2002: 7
[2]  (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)
[3]  Zhang R L. Acta Sci Nat Univ Jilinensis, 1984; 3: 74
[4]  (张瑞林. 吉林大学自然科学学报, 1984; 3: 74)
[5]  Zhang R L. The Empirical Electron Theory of Solids and Molecules.Jilin: Jilin Science and Technology Press, 1993: 268
[6]  (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)
[7]  Liu Z L. Valence Electron Structure and Composition Design of Alloy. Jilin: Jilin Science and Technology Press, 1990: 1
[8]  (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)
[9]  Peng K, Yi M Z, Ran L P. Acta Metall Sin, 2006; 42: 1125
[10]  (彭可, 易茂中, 冉丽萍, 金属学报, 2006; 42: 1125)
[11]  Nes E. Acta Metall, 1972; 20: 499
[12]  Ryun N. Acta Metall, 1969: 17: 269
[13]  Xu J H, Freeman A J. Phys Rev, 1990; 41B: 12553
[14]  Nicholson D M, Schneibel J H, Shelton W A. Mater Res Soc,1991; 186: 229
[15]  Emmauel C, Sanchez J M. Phys Rev, 2002; 65B: 094105
[16]  Hu G X, Cai X, Rong Y H. Fundamentals of Materials Science.2nd Ed., Shanghai: Shanghai Jiao Tong University Press, 2003: 359
[17]  (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)
[18]  Asboll K, Ryum N. Inst Met, 1973; 101: 14
[19]  Knipling K E, Dunand D C, Seidman D N. Acta Mater, 2008; 56: 114
[20]  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
[21]  (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)
[22]  Hui L H, Geng H R, Wang S R, Xu J. Mech Eng Mater, 2007; 31: 1
[23]  (惠林海, 耿浩然, 王守仁, 徐杰. 机械工程材料, 2007; 31: 1)
[24]  Chen G L. Mater Rev, 2000; 24: 1
[25]  (陈国良. 材料导报, 2000; 24: 1)
[26]  Ding J J, Qin G W, Hao S M, Wang X T, Chen G L. J Phase Equilib, 1996; 17: 117
[27]  Murray J, Peruzzi A, Abriata J P. J Phase Equilib, 1992; 13: 227
[28]  Okamoto H. J Phase Equilib Diffus, 2006; 27: 538
[29]  Srinivasan S, Desch P B, Schwarz R B. Scr Metall Mater, 1991; 25: 2513
[30]  Schwarz R B, Desch P B, Srinivasan S, Nash P. Nanostruct Mater, 1992; 1: 37
[31]  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
[32]  Knipling K E, Dunand D C, Seidman D N. Metall Mater Trans,2007; 38A: 2553
[33]  Knipling K E, Dunand D C, Seidman D N. Z Metallkd, 2006; 97: 246
[34]  Perdew J P, Zunger A. Phys Rev, 1981; 23B: 5048
[35]  Wu Z G, Cohen R E. Phys Rev, 2006; 73B: 235116--1
[36]  Yu R H. Chin Sci Bull, 1978; 23: 217
[37]  (余瑞璜. 科学通报, 1978; 23: 217)
[38]  Yu R H. Chin Sci Bull, 1981; 26: 206
[39]  (余瑞璜. 科学通报, 1981; 26: 206)
[40]  Carlsson A E, Meschter P J. J Mater Res, 1989; 4: 1060
[41]  Ghosh G, Asta M. Acta Mater, 2005; 53: 3225
[42]  Kaufman L, Nesor H. Can Metall Q, 1975; 14: 221
[43]  Colinet C, Pasturel A. Intermetallics, 2002; 10: 751
[44]  Alcock C B, Jacob K T, Zador S. At Energy Rev, 1976; 6: 1
[45]  Guo J Q, Ohtera K. Mater Lett, 1996; 27: 343
[46]  Anderson O K. Phys Rev, 1975; 12B: 3060
[47]  Colinet C, Pasturel A. J Alloys Compd, 2001; 319: 154
[48]  Meschel S V, Kleppa O. J Alloys Compd, 1993; 191: 11
[49]  Colinet C, Pasturel A. Phys Rev, 2001; 64B: 1
[50]  Wen J B, Ren M H, Chen S P, Rong Y H. J Shanghai Jiao Tong Univ,1998; 32: 73
[51]  (文九巴, 任敏华, 陈世朴, 戎咏华. 上海交通大学学报, 1998; 32: 73)
[52]  Li P J, Ye Y C, He L J. Chin Sci Bull, 2008; 53: 1345
[53]  (李培杰, 叶益聪, 何良菊. 科学通报, 2008; 53: 1345)
[54]  Gao Y J, Zhong X P, Liu H, Wu W M. Guangxi Sci, 2003; 10: 32
[55]  (高英俊, 钟夏平, 刘慧, 吴伟明. 广西科学, 2003; 10: 32)

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133