镁铝金属间化合物的第一性原理研究
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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Mg_(17)Al_(12)和Mg_(23)Al_(30)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,Mg_(17)Al_(12)相的结合能和形成热较小,说明Mg_(23)Al_(30)相较容易生成且稳定;电子结构计算表明,Mg_(23)Al_(30)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,Mg_(23)Al_(30)为塑性相,Mg_(17)Al_(12)为脆性相;热力学性质计算表明,室温以上温度范围内,Mg_(23)Al_(30)的Gibbs自由能最小,热结构相对稳定。采用经验公式预测得到Mg_(23)Al_(30)、Mg_(17)Al_(12)均为低熔点合金。
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 Mg_(17)Al_(12) and Mg_(23)Al_(30) phases. It could be found from the calculated results that Mg_(17)Al_(12) phase showed smaller binding energy and heats of formation than Mg_(23)Al_(30),indicating the easy generation and stability of Mg_(23)Al_(30). The calculation results of electronic structures revealed that the stable structure of Mg_(23)Al_(30) phase was derived from the strong bonding cooperation. Furthermore,it could be concluded that Mg_(23)Al_(30) belonged to plastic phase and Mg_(17)Al_(12) belonged to brittle phase according to elastic constant calculation results.The calculation of thermodynamic properties illustrated that Mg_(23)Al_(30) possessed the smallest Gibbs free energyand a relatively stable thermal structure in the temperature range above room temperature. In addition,both Mg_(23)Al_(30) and Mg_(17)Al_(12) were predicted to be low melting point alloys by empirical formula.
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 Mg_(17)Al_(12) and Mg_(23)Al_(30) phases. It could be found from the calculated results that Mg_(17)Al_(12) phase showed smaller binding energy and heats of formation than Mg_(23)Al_(30),indicating the easy generation and stability of Mg_(23)Al_(30). The calculation results of electronic structures revealed that the stable structure of Mg_(23)Al_(30) phase was derived from the strong bonding cooperation. Furthermore,it could be concluded that Mg_(23)Al_(30) belonged to plastic phase and Mg_(17)Al_(12) belonged to brittle phase according to elastic constant calculation results.The calculation of thermodynamic properties illustrated that Mg_(23)Al_(30) possessed the smallest Gibbs free energyand a relatively stable thermal structure in the temperature range above room temperature. In addition,both Mg_(23)Al_(30) and Mg_(17)Al_(12) were predicted to be low melting point alloys by empirical formula.
引文
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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.
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17 Clarke L J,Stich I,Payne M C. Computer Physics Communications,1992,72(1),14.
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19 Vanderbilt D. Physical Review B,1990,41(11),7892.
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27 Jhi S H,Ihm J,Louie S G,et al. Nature,1998,399(6732),132.
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30 Mehl M J,Osburn J E,Papaconstantopoulos D A,et al. Physical Review B,1990,41(15),10311.
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