镁铝金属间化合物的第一性原理研究

doi:10.11896/cldb.18060066

材料导报

2019, Vol. 33

Issue (14): 2426-2430 https://doi.org/10.11896/cldb.18060066

金属与金属基复合材料

镁铝金属间化合物的第一性原理研究

郑博^1,2, 赵丽^1,2, 董仕节^1,2, 胡心彬^1,2

1 湖北工业大学材料与化学工程学院,武汉 430068;
2 绿色轻工材料湖北省重点实验室,武汉 430068

First Principles Study on Mg-Al Intermetallic Compounds

ZHENG Bo^1,2, ZHAO Li^1,2, DONG Shijie^1,2 , HU Xinbin^1,2

1 School of Materials and Chemical Engineering, Hubei University of Technology, Wuhan 430068;
2 Hubei Provincial Key Laboratory of Green Materials for Light Industry, Wuhan 430068

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摘要采用基于密度泛函理论的第一性原理平面波赝势法,计算了Mg₁₇Al₁₂和Mg₂₃Al₃₀相的形成热、结合能、电子结构、热力学性质、弹性性质和熔点。形成热和结合能计算结果表明,Mg₁₇Al₁₂相的结合能和形成热较小,说明Mg₂₃Al₃₀相较容易生成且稳定;电子结构计算表明,Mg₂₃Al₃₀相结构稳定的原因是键合作用较强;弹性常数计算结果表明,Mg₂₃Al₃₀为塑性相,Mg₁₇Al₁₂为脆性相;热力学性质计算表明,室温以上温度范围内,Mg₂₃Al₃₀的Gibbs自由能最小,热结构相对稳定。采用经验公式预测得到Mg₂₃Al₃₀、Mg₁₇Al₁₂均为低熔点合金。

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	郑博
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关键词: 镁合金铝合金金属间化合物第一性原理

Abstract: Planar wave pseudopotential method based on the first principle of density functional theory was employed to calculate the heats of formation, binding energy, electronic structures, thermodynamic properties, elastic properties and melting point of Mg₁₇Al₁₂ and Mg₂₃Al₃₀ phases.It could be found from the calculated results that Mg₁₇Al₁₂ phase showed smaller binding energy and heats of formation than Mg₂₃Al₃₀, indicating the easy generation and stability of Mg₂₃Al₃₀. The calculation results of electronic structures revealed that the stable structure of Mg₂₃Al₃₀ phase was derived from the strong bonding cooperation. Furthermore, it could be concluded that Mg₂₃Al₃₀ belonged to plastic phase and Mg₁₇Al₁₂ belonged to brittle phase according to elastic constant calculation results.The calculation of thermodynamic properties illustrated that Mg₂₃Al₃₀ possessed the smallest Gibbs free energyand a relatively stable thermal structure in the temperature range above room temperature. In addition, both Mg₂₃Al₃₀ and Mg₁₇Al₁₂ were predicted to be low melting point alloys by empirical formula.

Key words: magnesium alloy aluminum alloy intermetallic compound first-principles

发布日期: 2019-06-19

ZTFLH:

TG146.2

基金资助: 国家重点研发计划(2016YFE0124300);绿色轻工材料湖北省重点实验室重点项目(201605)

通讯作者: huxbshu@163.com

作者简介: 郑博,1995年生,湖北武汉人,现就读于湖北工业大学材料与化学工程学院,硕士研究生,主要研究方向为镁铝异种合金搅拌摩擦焊技术、第一性原理计算。胡心彬,男,1970年12月生,博士(后),教授,硕士研究生导师。1994年7月湖北工学院(现湖北工业大学)机械系热加工工艺及设备专业本科毕业;2001年7月湖北工业大学材料加工专业硕士研究生毕业;2005年9月上海大学材料科学与工程学院材料学专业博士研究生毕业;2009年6月—2010年6月在加拿大滑铁卢大学机械工程学院做博士后研究。1994年7月留校任教至今,历任机械工程学院助教、讲师、副教授、教授。工作至今主持省部级科研项目6项,横向项目1项;参与国家973预研项目、国家支撑计划和国家自然科学基金各1项,参与其他纵横向项目20余项。发表文章近40篇,其中SCI收录5篇,EI收录15篇。专著1部,主编、副主编及参编教材各1部。获授权发明专利5项,获湖北省科技进步三等奖1项和湖北省技术发明奖二等奖各1项。现为中国机械工程学会热处理分会会员,中国机械工程学会失效分析分会模具专业委员会委员,湖北省热处理学会理事,湖北省无损检测学会理事等。

引用本文:

郑博, 赵丽, 董仕节, 胡心彬. 镁铝金属间化合物的第一性原理研究[J]. 材料导报, 2019, 33(14): 2426-2430.
ZHENG Bo, ZHAO Li, DONG Shijie , HU Xinbin. First Principles Study on Mg-Al Intermetallic Compounds. Materials Reports, 2019, 33(14): 2426-2430.

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http://www.mater-rep.com/CN/10.11896/cldb.18060066 或 http://www.mater-rep.com/CN/Y2019/V33/I14/2426

1 Wu R Y, Yang M B, Bi Y,et al. Journal of Chongqing University of Technology (Natural Science), 2017, 31(11), 65(in Chinese).
吴若愚,杨明波,毕媛,等.重庆理工大学学报(自然科学), 2017, 31(11), 65.
2 Zhang X,Lu Y H,Zheng H Y,et al. Journal of Chongqing University of Technology (Natural Science),2017, 31(3),82(in Chinese).
张醒,卢耀辉,郑何妍,等.重庆理工大学学报(自然科学), 2017, 31(3),82.
3 Chen, Z Y, Liang, et al. Journal of Materials Science & Technology, 2017, 4, 359.
4 Long Q, Lu F H, Zhang Y L, et al. Light Metals, 2018(2), 47(in Chinese).
龙琼,路坊海,张玉兰, 等.轻金属,2018(2), 47.
5 Liu L, Ren D, Liu F. Materials, 2014, 7(5), 3735.
6 Mohammadi J, Behnamian Y, Mostafaei A,et al.Materials Characterization, 2015, 101,189.
7 Wang D, Liu J, Xiao B L, et al. Acta Metallurgica Sinica,2010, 46(5), 589(in Chinese).
王东, 刘杰, 肖伯律, 等.金属学报, 2010, 46(5), 589.
8 Ben A A, Munzti A, Kohn G, et al. In:TMS Annual Meeting, Seattle, WA, United States, 2002, pp.295.
9 Liu Z J, Gong Y, Su Y M. Journal of Materials Engineering,2015, 43(3), 18(in Chinese).
刘政军,宫颖,苏允海.材料工程,2015,43(3),18.
10 Azizi A, Alimardan H. Transactions of Nonferrous Metals Society of China, 2016, 26(1),85.
11 Zhu Z T, Xue J Y, Chen H. Rare Metal Materials and Engineering, 2017, 46(7), 1977(in Chinese).
朱宗涛, 薛珺予, 陈辉. 稀有金属材料与工程,2017,46(7), 1977.
12 Yang X M, Hou H, Zhao Y H, et al. Rare Metal Materials and Enginee-ring, 2014,43(4), 875(in Chinese).
杨晓敏, 侯华, 赵宇宏, 等. 稀有金属材料与工程, 2014, 43(4), 875.
13 Zhou D W, Liu J S, Xu S H, et al. Physica B: Condensed Matter,2010, 405(13), 2863.
14 Wang N, Yu W Y, Tang B Y, et al. Journal of Physics D Applied Phy-sics, 2008, 41(19), 195408.
15 Schobinger P P, Fischer P. Naturwissenschaften, 1970, 57(3), 128.
16 Samson S, Gordon E K. Acta Crystallographica Section B, 1968, 24(8), 1004.
17 Clarke L J, Stich I, Payne M C. Computer Physics Communications, 1992, 72(1), 14.
18 Marlo M, Milman V. Physical Review B, 2000, 62(4), 2899.
19 Vanderbilt D. Physical Review B, 1990, 41(11), 7892.
20 Chen L, Peng P, Li G F, et al. Rare Metal Materials and Engineering, 2006, 35(7), 1065(in Chinese).
陈律, 彭平, 李贵发,等.稀有金属材料与工程, 2006, 35(7), 1065.
21 Huang Z W, Zhao Y H, Hou H, et al. Physica B Condensed Matter, 2012, 407(7), 1075.
22 Zhou D W, Xu S H, Zhang F Q,et al. Rare Metal Materials and Engineering,2011, 40(4), 640(in Chinese).
周惦武, 徐少华, 张福全,等.稀有金属材料与工程, 2011, 40(4), 640.
23 Tsuchiya T, Yamanaka T, Matsui M. Physics & Chemistry of Minerals, 2000, 27(3), 149.
24 Born M, Huang K. Dynamical Theory of Crystal Lattices,Clarendon Press, British, 1985.
25 Wu Z J, Zhao E J, Xiang H P, et al.Physical Review B, 2007, 76(5), 054115.
26 Gao L, Zhou J, Sun Z M, et al. Science Bulletin, 2011, 56(10), 1038.
27 Jhi S H, Ihm J, Louie S G, et al. Nature, 1998, 399(6732), 132.
28 Fine M E, Brown L D, Marcus H L. Scripta Metallurgica, 1984, 18(9), 951.
29 Li C, Hoe J L, Wu P. Journal of Physics & Chemistry of Solids, 2003, 64(2), 201.
30 Mehl M J, Osburn J E, Papaconstantopoulos D A, et al. Physical Review B, 1990, 41(15), 10311.
31 Chang Y C S, Ping L Z. Binary alloy phase-diagrams, Metallurgical Industry Press, China, 2004(in Chinese).
长崎诚三, 平林真. 二元合金状态图集,冶金工业出版社,2004.

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