First Principles Study on Elastic and Thermodynamic Properties of Mg1-xZnx Alloys

doi:10.11900/0412.1961.2016.00583

Acta Metall Sin

2017, Vol. 53

Issue (9): 1133-1139 DOI: 10.11900/0412.1961.2016.00583

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First Principles Study on Elastic and Thermodynamic Properties of Mg_1-_xZn_x Alloys

Ronghua CUI, Xinyu WANG, Zhengchao DONG, Chonggui ZHONG(

)

School of Sciences, Nantong University, Nantong 226019, China

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Ronghua CUI, Xinyu WANG, Zhengchao DONG, Chonggui ZHONG. First Principles Study on Elastic and Thermodynamic Properties of Mg_1-_xZn_x Alloys. Acta Metall Sin, 2017, 53(9): 1133-1139.

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Abstract

As one of the lightest metal materials in current industrial applications, Mg alloys are being widely used in automotive, aircraft, aerospace and biomedical industries because of their super high strength-to-weight ratio and biodegradability. However, their limited ductility and workability at room temperature have become a bottleneck for many applications. Therefore, it has become critically important to obtain the Mg alloys with improved strength and ductility. On the other hand, Zn is a transition metal element, often applied to improve the mechanical properties. Also it has basic safety for biomedical applications. So the Mg-Zn alloys have attracted considerable attentions in recent years. Extensively investigated experiments indicated that the hardness of Mg-Zn alloys increases with increasing Zn content. However, there are only a few reported works about their mechanical properties and theoretically thermodynamic properties of Mg-Zn alloys. In this work, first-principles investigations have been performed on lattice parameters, elastic properties and thermodynamic properties of hcp Mg and eight kinds of Mg_1-_xZn_x alloys with different contents of Zn less than 2% (atomic fraction), using the virtual crystal approximation in the frame of the density functional theory and the density functional perturbation theory. The elastic constants of Mg and Mg_1-_xZn_x alloys with different Zn contents have been investigated by using optimized lattice, and their Young's moduli, Poisson ratios and elastic anisotropies have been analyzed in detail. Also, the thermodynamic properties, including Helmholtz free energies, internal energies, entropy and constant volume heat capacities of these alloys as a function of temperature were discussed. The results show that with increasing Zn content in Mg_1-_xZn_x alloys, the lattice constants a and c, the entropy and constant volume heat capacity of Mg_1-_xZn_x alloy decrease, while the elastic constants, Helmholtz free energy and internal energy of Mg_1-_xZn_x alloy increase correspondingly. On the other hand, further discussions find that the effects of Zn content on free energy and entropy of Mg_1-_xZn_x alloy are enhanced and the effect on heat capacity of each alloy at constant volume first increases, then decreases as the temperature rises. In summary, it can be given the conclusions that the high content of Zn in Mg_1-_xZn_x alloy is beneficial to increasing the hardness and ductility of such Mg_1-_xZn_x alloy, but decreasing its isotropy.

Key words: Mg1-xZnx alloy elastic property thermodynamic property first principle

Received: 30 December 2016

ZTFLH:

TG146.2

Fund: Supported by National Natural Science Foundation of China (No.11447229) and Natural Science Foundation of Jiangsu Province (No.BK2012655)

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	Ronghua CUI
	Xinyu WANG
	Zhengchao DONG
	Chonggui ZHONG

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https://www.ams.org.cn/EN/10.11900/0412.1961.2016.00583 OR https://www.ams.org.cn/EN/Y2017/V53/I9/1133

Table 1 Lattice parameters a, c and c/a of Mg and eight Mg_1-_xZn_x alloys

Table 2 Elastic constants of Mg and eight Mg_1-_xZn_x alloys

Table 3 Bulk moduli B, shear moduli G, Young's moduli Y, Poisson ratios ν, B/G and anisotropy indexes A^U of Mg and eight Mg_1-_xZn_x alloys

Fig.1 Helmholtz free energy (F) curves of Mg and Mg_1-_xZn_x alloys in the range of temperature 0~600 K (Inset shows the Helmholtz free energy curves of Mg and Mg_1-_xZn_x alloys near 400 K)

Fig.2 Internal energy (U) curves of Mg and Mg_1-_xZn_x alloys in the range of temperature 0~600 K (Inset shows the internal energy curves of Mg and Mg_1-_xZn_x alloys near 400 K)

Fig.3 Entropy (S) curves of Mg and Mg_1-_xZn_x alloys in the range of temperature 0~600 K (Inset shows the entropy curves of Mg and Mg_1-_xZn_x alloys near 400 K)

Fig.4 Heat capacity (C_V) curves of Mg and Mg_1-_xZn_x alloys in the range of temperature 0~600 K (Inset shows heat capacity curves of Mg and Mg_1-_xZn_x alloys near 400 K)

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