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The structural stability, elastic and thermodynamic properties of the intermetallic compounds MgAg, Mg4Zn8 and Ag8Mg4Zn4 in Ag-Mg-Zn alloy under high pressure and high temperature are investigated by employing the first-principles method based on the density functional theory. The theoretical results are generally in good agreement with experimental results and similar to the theoretical calculations. The calculated results indicate that the intermetallic compounds AgMg, Mg4Zn8 and Ag8Mg4Zn4 are elastically stable at zero temperature and pressure. Mg4Zn8 and Ag8Mg4Zn4 are of the ductility phase, and AgMg is of the brittleness phase. The plasticity of Ag8Mg4Zn4 is the best in the three intermetallic compounds, and AgMg is the worst. Based on the quasi-harmonic Debye model the vibrational internal energy, vibrational Helmholtz free energy, vibrational entropy, heat capacity of constant volume, heat capacity at constant pressure, thermal expansion coefficient Grneisen parameter and Debye temperature of the intermetallic compounds in Ag-Mg-Zn alloy under high pressure and high temperature are all discussed.
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Keywords:
- Ag-Mg-Zn alloy /
- high pressure and high temperature /
- structural stability /
- thermodynamic property
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[2] Yang H, Guo X, Wu G, Wang S, Ding W 2011 Surf. Coat. Techn. 205 2907
[3] Song M, Wu Z G, He Y H, Huang B Y 2008 Trans. Nonferr. Met. Soc. China 18 1971 (in Chinese) [宋 旼, 吴正刚, 贺跃辉, 黄伯云2008中国有色金属学报 18 1971]
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[6] Zhou D W, Liu J S, Zhang J, Peng P 2007 Trans. Nonferr. Met. Soc. China 17 250
[7] Peng J, Wang Y, Gray M 2008 Physica B 403 2344
[8] Yu W, Wang N, Xiao X, Tang B, Peng L, Ding W 2009 Solid State Sci. 11 1400
[9] Yang M, Qin C, Pan F 2011 Trans. Nonferr. Met. Soc. China 21 2168
[10] Shi G L, Zhang D F, Dai Q W, Liu Y P 2009 Rare Met. Mater. Eng. 38 1940 (in Chinese) [石国梁, 张丁非, 戴庆伟, 刘渝萍 2009 稀有金属材料与工程 38 1940]
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[13] Qiu K Q, Yang J B, You J H, Ren Y L 2011 Trans. Nonferr. Met. Soc. China 21 1828 (in Chinese) [邱克强, 杨君宝, 尤俊华, 任英磊 2011 中国有色金属学报 21 1828]
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[15] Pu C Y, Tang X, L H F, Zhang Q Y 2011 Acta Phys. Sin. 60 037101 (in Chinese) [濮春英, 唐鑫, 吕海峰, 张庆瑜 2011 60 037101]
[16] Wu H L, Zhao X Q, Gong S K 2010 Acta Phys. Sin. 59 515 (in Chinese) [吴红丽, 赵新青, 宫声凯 2010 59 515]
[17] Zhao R D, Zhu J C, Liu Y, Lai Z H 2012 Acta Phys. Sin. 61 137102 (in Chinese) [赵荣达, 朱景川, 刘勇, 来忠红 2012 61 137102]
[18] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[19] Kittel C 2004 Introduction to Solid State Physics (8th Ed.) (Berkeley: University of California)
[20] Matsuo Y, Minamigawa S, Katada K 1977 Acta Metall. 25 1179
[21] Sharma S, Weiss A 1984 J. Less-Common Met. 104 L5
[22] Wandahl G, Christensen A 1989 Acta Chem. Scand. 43 296
[23] Komura Y, Tokunaga K 1980 Acta Cryst. B 36 1548
[24] Friauf J 1927 Phys. Rev. 29 34
[25] Nye J 1985 Physical Properties of Crystals (Oxford: Clarendon Press)
[26] Wu Z, Zhao E, Xiang H, Hao X, Liu X 2007 Phys. Rev. B 76 054115
[27] Blanco M, Francisco E, Luanna V 2004 Comput. Phys. Commun. 158 57
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[1] Pollock T M 2010 Science 328 986
[2] Yang H, Guo X, Wu G, Wang S, Ding W 2011 Surf. Coat. Techn. 205 2907
[3] Song M, Wu Z G, He Y H, Huang B Y 2008 Trans. Nonferr. Met. Soc. China 18 1971 (in Chinese) [宋 旼, 吴正刚, 贺跃辉, 黄伯云2008中国有色金属学报 18 1971]
[4] Zhou D W, Xu S H, Zhang F Q, Peng P, Liu J S 2010 Acta Metall. Sin. 46 97 (in Chinese) [周惦武, 徐少华, 张福全, 彭平, 刘金水 2010 金属学报 46 97]
[5] Zhou D W, Xu S H, Zhang F Q, Peng P, Liu J S 2011 Rare Met. Mater. Eng. 40 640 (in Chinese) [周惦武, 徐少华, 张福全, 彭平, 刘金水 2011 稀有金属材料与工程 40 640]
[6] Zhou D W, Liu J S, Zhang J, Peng P 2007 Trans. Nonferr. Met. Soc. China 17 250
[7] Peng J, Wang Y, Gray M 2008 Physica B 403 2344
[8] Yu W, Wang N, Xiao X, Tang B, Peng L, Ding W 2009 Solid State Sci. 11 1400
[9] Yang M, Qin C, Pan F 2011 Trans. Nonferr. Met. Soc. China 21 2168
[10] Shi G L, Zhang D F, Dai Q W, Liu Y P 2009 Rare Met. Mater. Eng. 38 1940 (in Chinese) [石国梁, 张丁非, 戴庆伟, 刘渝萍 2009 稀有金属材料与工程 38 1940]
[11] Tang P Y, Wu M M, Tang B Y, Wang J W, Peng L M, Ding W J 2011 Trans. Nonferr. Met. Soc. China 21 801
[12] Dong M H, Han P D, Zhang C L, Yang Y Q, Zhang L L, Li H F 2011 Acta Metall. Sin. 47 573 (in Chinese) [董明慧, 韩培德, 张彩丽, 杨艳青, 张莉莉, 李洪飞 2011 金属学报 47 573]
[13] Qiu K Q, Yang J B, You J H, Ren Y L 2011 Trans. Nonferr. Met. Soc. China 21 1828 (in Chinese) [邱克强, 杨君宝, 尤俊华, 任英磊 2011 中国有色金属学报 21 1828]
[14] Zhou D W, Lu C, Li G Q, Song J F, Song Y L, Bao G 2012 Acta Phys. Sin. 61 146301 (in Chinese) [周大伟, 卢成, 李根全, 宋金璠, 宋玉玲, 包钢 2012 61 146301]
[15] Pu C Y, Tang X, L H F, Zhang Q Y 2011 Acta Phys. Sin. 60 037101 (in Chinese) [濮春英, 唐鑫, 吕海峰, 张庆瑜 2011 60 037101]
[16] Wu H L, Zhao X Q, Gong S K 2010 Acta Phys. Sin. 59 515 (in Chinese) [吴红丽, 赵新青, 宫声凯 2010 59 515]
[17] Zhao R D, Zhu J C, Liu Y, Lai Z H 2012 Acta Phys. Sin. 61 137102 (in Chinese) [赵荣达, 朱景川, 刘勇, 来忠红 2012 61 137102]
[18] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[19] Kittel C 2004 Introduction to Solid State Physics (8th Ed.) (Berkeley: University of California)
[20] Matsuo Y, Minamigawa S, Katada K 1977 Acta Metall. 25 1179
[21] Sharma S, Weiss A 1984 J. Less-Common Met. 104 L5
[22] Wandahl G, Christensen A 1989 Acta Chem. Scand. 43 296
[23] Komura Y, Tokunaga K 1980 Acta Cryst. B 36 1548
[24] Friauf J 1927 Phys. Rev. 29 34
[25] Nye J 1985 Physical Properties of Crystals (Oxford: Clarendon Press)
[26] Wu Z, Zhao E, Xiang H, Hao X, Liu X 2007 Phys. Rev. B 76 054115
[27] Blanco M, Francisco E, Luanna V 2004 Comput. Phys. Commun. 158 57
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