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壓力對Mg<sub>3</sub>Zn<sub>3</sub>Y<sub>2</sub>相的結(jié)構(gòu)、電子和力學(xué)性能影響的第一性原理計算
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沈陽工業(yè)大學(xué)材料科學(xué)與工程學(xué)院

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Pressure effect on the structural, electronic, and mechanical properties of Mg<sub>3</sub>Zn<sub>3</sub>Y<sub>2</sub>: A first-principles calculations
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School of Materials Science and Engineering,Shenyang University of Technology

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    摘要:

    利用基于密度泛函理論(DFT)的第一性原理計算方法,研究了高壓對面心立方化合物Mg3Zn3Y2的結(jié)構(gòu),彈性和電子性能的影響。在0GPa下優(yōu)化的晶格常數(shù)與其他計算和實驗結(jié)果相吻合。計算并分析了Mg3Zn3Y2的彈性常數(shù)?；趶椥猿?shù)的計算結(jié)果,推導(dǎo)了Mg3Zn3Y2的體積模量(B),剪切模量(G),楊氏模量(E),泊松比(ν),各向異性指數(shù)(A),熔點和硬度。結(jié)果表明壓力的增加可以促進(jìn)Mg3Zn3Y2的力學(xué)性能。最后,通過的電子態(tài)密度的分析,表明隨著壓力的增加,Mg3Zn3Y2相的結(jié)構(gòu)穩(wěn)定性降低。

    Abstract:

    The first-principles calculations were performed to investigate the structural, elastic and electronic properties of typical face-centered cubic precipitate of Mg3Zn3Y2 under high pressure based on density functional theory (DFT). The optimized lattice constants at 0 GPa were similar to the other calculated and experimental results. The elastic constants of Mg3Zn3Y2 were calculated and analyzed. The bulk modulus （B）, shear modulus (G), Young''s modulus (E), Poisson''s ratio (ν), anisotropy index (A), melting points and hardness were further calculated based on the elastic constants. The calculation results showed that the mechanical properties of Mg3Zn3Y2 changed positively with the increase of pressure. In addition, the anisotropy index (A) of Mg3Zn3Y2 increased as the pressure increasing. The electronic density of states (DOS) of Mg3Zn3Y2 phase was analyzed, and it revealed that the structural stability of the phase was decreased as the increasing of pressure.

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高巖,毛萍莉,劉正,王峰,王志.壓力對Mg<sub>3</sub>Zn<sub>3</sub>Y<sub>2</sub>相的結(jié)構(gòu)、電子和力學(xué)性能影響的第一性原理計算[J].稀有金屬材料與工程,2019,48(10):3124~3129.[Gao Yan, Mao Pingli, Liu Zheng, Wang Feng, Wang Zhi. Pressure effect on the structural, electronic, and mechanical properties of Mg<sub>3</sub>Zn<sub>3</sub>Y<sub>2</sub>: A first-principles calculations[J]. Rare Metal Materials and Engineering,2019,48(10):3124~3129.]
DOI：10.12442/j. issn.1002-185X.20181121

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  • 收稿日期:2018-11-08
  • 最后修改日期:2018-11-20
  • 錄用日期:2018-12-05
  • 在線發(fā)布日期: 2019-11-01
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