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Mg-Al-Sn-Y合金中二元相的電子結構與彈性性質的第一原理計算
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遼寧省科技攻關計劃(2013201018);遼寧省高校創(chuàng)新團隊支持計劃資助


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論的CASTEP程序包,計算了Mg-Al-Sn-Y合金中Mg17Al12,Mg2Sn和Al2Y相的結構穩(wěn)定性、電子結構和彈性性能等。合金形成熱ΔH和結合能Ecoh的計算結果表明,Al2Y相具有最強的合金化能力與體系結構穩(wěn)定性。電子結構的分析結果解釋了這3種金屬間化合物的結構穩(wěn)定性機制和脆性本質。計算出了Mg17Al12,Mg2Sn和Al2Y三相的3個獨立的彈性常數,并進一步得出了體模量、剪切模量、楊氏模量、泊松比等。分析表明Mg17Al12,Mg2Sn和Al2Y三相均為脆性相,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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劉 正,鞠 陽,毛萍莉,于 波,王 峰. Mg-Al-Sn-Y合金中二元相的電子結構與彈性性質的第一原理計算[J].稀有金屬材料與工程,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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  • 在線發(fā)布日期: 2016-07-29
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