FIRST-PRINCIPLES CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF AB2 TYPE INTERMETALLICS IN ZA62 MAGNESIUM ALLOY

Acta Metall Sin

2010, Vol. 46

Issue (1): 97-103 DOI:

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FIRST-PRINCIPLES CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF AB₂ TYPE INTERMETALLICS IN ZA62 MAGNESIUM ALLOY

ZHOU Dianwu¹⁾; XU Shaohua²⁾; ZHANG Fuquan²⁾; PENG Ping²⁾; LIU Jinshui²⁾

1 State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body; Hunan University; Changsha 410082 2 School of Materials Science and Engineering; Hunan University; Changsha 410082

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ZHOU Dianwu XU Shaohua ZHANG Fuquan PENG Ping LIU Jinshui. FIRST-PRINCIPLES CALCULATIONS OF STRUCTURAL STABILITIES AND ELASTIC PROPERTIES OF AB₂ TYPE INTERMETALLICS IN ZA62 MAGNESIUM ALLOY. Acta Metall Sin, 2010, 46(1): 97-103.

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Abstract

Structural stabilities, elastic properties and electronic structures of Mg₂Sn, MgZn₂ and MgCu₂ in ZA62 magnesium alloy have been determined from first-principles calculations by using Castep and Dmol program based on the density functional theory. The calculated heats of formation and cohesive energies showed that Mg₂Sn has the strongest alloying ability and MgCu₂ the highest structural stability. The calculated bulk moduli (B), anisotropy values (A), Young's moduli (E), shear moduli (G) and Poisson ratio (ν) showed that MgZn₂ and MgCu₂ both are ductile, on the contrary, Mg₂Sn is brittle, and among the three phases MgZn₂ is a phase with the best plasticity. Their tested melting temperatures are within the ranges calculated from elastic constants (±300 K) and bulk moduli (±500 K), the estimated values from elastic constant have the smallest average relative error, the calculated melting temperature of Mg₂Sn phase is in well agreement with the experimental one and the error relative to the experiment result is about 0.31%. MgCu₂ has higher melting temperature, i.e. better structural stability among the three compounds. The calculations of thermodynamic properties show that the Gibbs free energy of MgCu₂ is also the smallest within 298-573 K range, indicating the structural stability of MgCu₂ does not change with the elevated temperature. The calculations of the density of states (DOS) and Mulliken electronic populations showed that the reason of MgCu₂ having highest structural stability in ZA62 magnesium alloy attributes to MgCu₂ phase having more ionic bonds below Fermi level compared with those of Mg₂Sn and MgZn₂ phases.

Key words: magnesium alloy intermetallics electronic structure structural stability elastic property

Received: 01 July 2009

ZTFLH:

TG146.2

Fund:

Supported by the PhD Programs Foundation of Ministry of Education of China (No.200805321032), National Natural Science Foundation of China (No.50771044), Natural Science Foundation of Hunan Province (No.09JJ6079) and the Program for Changjiang Scholars and the Innovative Research Team in University (No.531105050037)

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[1] Li Z J, Gu X N, Lou S Q, Zheng Y F. Biomaterials, 2008; 29: 1329
[2] Sun Y S,Wen K Z, Yuan G Y. Chin Nonferrous Met, 1999; 9: 55
(孙扬善, 翁坤忠, 袁广银. 中国有色金属学报, 1999; 9: 55)
[3] Au–Yang M Y, Cohen M L. Phys Rev, 1969; 178: 1358
[4] Arunsingh, Dayal B. J Phys, 1970; 3C: 2037
[5] Imai Y, Watanabe A. Intermetallics, 2002; 10: 333
[6] Grosch G H, Range K J. J Alloys Compd, 1996; 235: 250
[7] Ghosh G, Vaynman S, Asta M, Fine M E. Intermetallics, 2007; 15: 44
[8] Fast L, Wills J M, Johansson B, Eriksson O. Phys Rev, 1995; 51B: 17431
[9] Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C. J Phys: Condens Matter, 2002; 14: 2717
[10] Marlo M, Milman V. Phys Rev, 2000; 62B: 2899
[11] Vanderbilt D. Phys Rev, 1990; 41B: 7892
[12] Hammer B, Hansen L B, Norkov J K. Phys Rev, 1999; 59B: 7413
[13] Franscis G P, Payne M C. J Phys: Condens Matter, 1990; 2: 4395
[14] Monkhorst H J, Pack J D. Phys Rev, 1976; 13B: 5188
[15] Huang K. Solid State Physics. Beijing: High Education Press, 1985: 68
(黄昆. 固体物理学. 北京: 高等教育出版社, 1985: 68)

[16] Zhang H, Shang S L, Saal J E, Saengdeejing A, Wang Y, Chen L Q, Liu Z K. Intermetallics, 2009; 17: 878
[17] Ganeshan S, Shang S L, Wang Y, Mantina M, Liu Z K. Intermetallics, 2009; 17: 313
[18] Corkill J L, Cohen M L. Phys Rev, 1993; 48B: 17138
[19] Medvedeva M I, Gornostyrev Y N , Novikov D L, Mryasov V, Freeman A J. Acta Mater, 1998; 46: 3433
[20] Sahu B R. Mater Sci Eng, 1997; B49: 74
[21] Li C H, Hoe J L, Wu P. Phys Chem Solids, 2003; 64: 201
[22] Ansara I, Dinsdale A T, Rand M H. Thermodynamic Database for Light Metal Alloys. Brussels: European Commission, 1998: 368
[23] Zubov V I, Tretiakov N P, Teixeira R J N, Sanchez O J F. Phys Lett, 1995; 198A: 470
[24] Ishii Y, Fujiwara T. Non–Cryst Solids, 2002; 312–314: 494
[25] Davis L C, Whitten W B, Danielson G C. J Phys Chem Solids, 1967; 28: 439
[26] Cheng C H. J Phys Chem Solids, 1967; 28: 413
[27] YuWY, Wang N, Xiao X B, Tang B Y, Peng L M, Ding W J. Solid State Sci, 2009; 11: 1400
[28] Hong S Y, Fu C L. Intermetallics, 1999; 7: 5
[29] Mehl M J, Osburn J E, Papaconstantopoulos D A, Klein B M. Phys Rev, 1990; 41B: 10311
[30] Mattesini M, Ahuja R, Johansson B. Phys Rev, 2003; 68B: 184108
[31] Fine M E, Brown H L M. Scr Metall Mater, 1984; 18: 951
[32] Zhang X D. Intermetallics, 1995; 3: 137

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