Mg-Al-Mn系合金中AlxMny相结构稳定性和弹性第一原理计算
首发时间:2021-04-07
摘要:文中采用基于密度泛函理论的第一原理计算方法研究了Mg-Al系镁合金中Mn元素添加后,反应生成的Al6Mn和Al11Mn4的相结构稳定性、电子结构及弹性性质。相生成焓的计算结果表明:Al6Mn和Al11Mn4相均可稳定存在,Al11Mn4相的结构稳定性强于Al6Mn相,在合金中更容易形成。Al6Mn和Al11Mn4态密度和电子差分密度计算结果表明:Al6Mn和Al11Mn4的成键主要来自Mn的d电子的贡献,两种相中异类原子成键特征主要为共价键和离子键。弹性系数计算结果表明:两种相均为脆性相,但Al11Mn4相的体模量、剪切模量和杨氏模量均大于Al6Mn相,强度和硬度高于Al6Mn相;相比之下,Al11Mn4相的塑性更好。
关键词: 材料科学; Mg-Al-Mn系合金; 第一原理计算; Al6Mn; Al11Mn4
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First-principles calculation of structural stability and elasticity of AlxMny phase in Mg alloy
Abstract:In this paper, the first-principle calculation method based on density functional theory was used to study the structural stability, electronic structure and elastic properties of the Al6Mn and Al11Mn4 phases formed by in the Mg-Al magnesium alloy with Mn addition. The calculation results of the phase formation enthalpy show that the Al6Mn and Al11Mn4 phases can exist stably, but the structure stability of Al11Mn4 phase is stronger than that of Al6Mn phase, making it easier to form in alloy. The calculation results of states density and electron differential density of Al6Mn and Al11Mn4 show that the bonding of Al6Mn and Al11Mn4 is mainly contributed by the d-electron of Mn, and the bonding characteristics of heterogeneous atoms in the two phases are mainly ionic bonds and covalent bonds. The calculated results of elastic coefficient show that the two phases are brittle phases, but the bulk modulus, shear modulus and Young\'s modulus of the Al11Mn4 phase are greater than those of the Al6Mn phase, and the strength and hardness of Al6Mn phase are higher than those of the Al6Mn phase, in contrast, the Al11Mn4 phase has better plasticity.
Keywords: Materials Science Mg-Al-Mn alloy First principles calculation Al6Mn Al11Mn4
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