高岩,毛萍莉,刘正,王峰,王志.Mg-Zn-Y-La合金中二元相的电子结构,力学性质和光学性质的第一性原理计算[J].稀有金属材料与工程,2019,48(5):1454~1460.[Gao Yan,Mao Pingli,Liu Zheng,Wang Feng,Wang Zhi.First-principles calculation of electronic structure, Mechanical properties and optical properties of binary phases in Mg-Zn-Y-La alloy[J].Rare Metal Materials and Engineering,2019,48(5):1454~1460.]
Mg-Zn-Y-La合金中二元相的电子结构,力学性质和光学性质的第一性原理计算
投稿时间:2017-12-25  修订日期:2018-03-07
中文关键词:  镁合金  第一性原理  结构稳定性  电子结构  弹性性质
基金项目:国家自然科学基金项目(51571145)
中文摘要:
      为了研究稀土元素对镁锌合金性能的影响,利用基于第一性原理计算的平面波赝势方法,对Mg2Y、Mg2La和Mg3La的结构稳定性、电子结构、力学和光学性能进行了计算和分析。形成热和结合能的计算结果表明,Mg3La具有最强合金化能力,而Mg2La具有最强的结构稳定性。通过电子态密度(DOS),电子占据数和差分电荷密度分析了结构的稳定机制。计算了三种结构的弹性常数,并进一步得到了体模量B,剪切模量G,杨氏模量E和泊松比ν等。计算结果表明:Mg2Y具有最强的抵抗变形能力,Mg3La具有最强的刚度和抵抗剪切变形能力,而Mg2La塑性最强。进一步分析表明Mg2Y和Mg2La为延性相,而Mg3La为脆性相。此外,硬度和熔点的计算结果表明,三种金属间化合物中,Mg3La的耐磨性最好,Mg2Y的耐热性最好。最后计算并分析了三种晶体结构的折射率,反射率,吸收系数和损失函数。
First-principles calculation of electronic structure, Mechanical properties and optical properties of binary phases in Mg-Zn-Y-La alloy
英文关键词:magnesium alloy  first principles  structural stability  electronic structure  elastic properties
英文摘要:
      In order to investigate the effect of rare earth elements on the properties of Mg-Zn magnesium alloys, the structural stability, electronic structure, elastic and optical properties of Mg2Y, Mg2La and Mg3La are calculated and analyzed by using the plane wave pseudo-potential method based on the first principles calculation. The calculated heats of formation and cohesive energies show that Mg3La has the strongest forming ability and Mg2La has the most stable structure. The stabilization mechanism of the structure is analyzed based on the calculation of electron densities of states (DOS), electron occupation number and electron density difference. The bulk modulus B, shear modulus G, Young"s modulus E, and Poisson"s ratio ν are further calculated by the elastic constants. The calculated results show that Mg2Y has the strongest ability of resisting deformation, Mg3La has the strongest stiffness and resistance to shear deformation, Mg2La has the strongest plasticity, Mg2Y and Mg2La are ductile phases while Mg3La is brittle phase. Furthermore, the calculated results of hardness and melting temperature shown that Mg3La has the best abrasive resistance and Mg2Y has the best heat resistance among the three intermetallic compounds. Finally, the refractive index, reflectivity, absorption coefficient and loss function of the three crystal structures were calculated and analyzed..
作者单位E-mail
高岩 沈阳工业大学材料科学与工程学院 12428975@qq.com 
毛萍莉 沈阳工业大学材料科学与工程学院 maopl@sut.edu.cn 
刘正 沈阳工业大学材料科学与工程学院  
王峰 沈阳工业大学材料科学与工程学院  
王志 沈阳工业大学材料科学与工程学院  
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