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Mg-Al-Sn-Y合金中二元相的电子结构与弹性性质的第一原理计算
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辽宁省科技攻关计划(2013201018);辽宁省高校创新团队支持计划资助


First-Principles Calculation of Electronic Structure and Elastic Property of Binary Phases in Mg-Al-Sn-Y Alloy
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    摘要:

    采用基于密度泛函理论的CASTEP程序包,计算了Mg-Al-Sn-Y合金中Mg17Al12,Mg2Sn和Al2Y相的结构稳定性、电子结构和弹性性能等。合金形成热ΔH和结合能Ecoh的计算结果表明,Al2Y相具有最强的合金化能力与体系结构稳定性。电子结构的分析结果解释了这3种金属间化合物的结构稳定性机制和脆性本质。计算出了Mg17Al12,Mg2Sn和Al2Y三相的3个独立的弹性常数,并进一步得出了体模量、剪切模量、杨氏模量、泊松比等。分析表明Mg17Al12,Mg2Sn和Al2Y三相均为脆性相,其中Al2Y最脆且最硬。

    Abstract:

    The structural stability, electronic structures and elastic properties of Mg17Al12, Mg2Sn and Al2Y phases in Mg-Al-Sn-Y alloy have been investigated by CASTEP program based on the density functional theory. The calculated results of heats of formation and cohesive energies show that Al2Y phase has the strongest alloying ability and structural stability. The structural stability mechanism and the brittle behavior were obtained from the electronic structure of these three intermetallic compounds. The three independent crystal elastic constants of Mg17Al12, Mg2Sn and Al2Y phases were calculated; bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio were predicted. Further analysis shows that Mg17Al12, Mg2Sn and Al2Y phases are all brittle phases, and Al2Y are the brittlest and stiffest.

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刘 正,鞠 阳,毛萍莉,于 波,王 峰. Mg-Al-Sn-Y合金中二元相的电子结构与弹性性质的第一原理计算[J].稀有金属材料与工程,2015,44(11):2775~2781.[Liu Zheng, Ju Yang, Mao Pingli, Yu Bo, Wang Feng. First-Principles Calculation of Electronic Structure and Elastic Property of Binary Phases in Mg-Al-Sn-Y Alloy[J]. Rare Metal Materials and Engineering,2015,44(11):2775~2781.]
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  • 收稿日期:2014-11-15
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  • 在线发布日期: 2016-07-29
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