Al掺杂ZnO晶格常数及弹性性质研究
首发时间:2015-05-18
摘要:利用第一性原理方法研究了ZnO及不同Al掺杂浓度下材料的几何结构,弹性常数及弹性性质,掺杂研究应用虚晶近似的方法。计算结果表明虚晶近似方法优化的晶格常数与使用超胞方法有较好的一致性。弹性常数及弹性性质计算结果表明,Zn1-xAlxO在计算范围内,随Al浓度增大,a、b轴方向抗压缩能力减小,c轴方向的抗压缩能力增强,抗剪切应变能力减小;Zn1-xAlxO材料呈韧性,随Al掺杂浓度增大,材料的抗体积压缩能力增强、硬度减小、韧性增大。
关键词: 材料物理与化学 第一性原理 弹性性质 ZnO 掺杂
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The study of lattice structure and elastic property of Al doped ZnO
Abstract:The lattice structure, elastic constants and properties of pure ZnO and Al doped ZnO were calculated using first principle method respectively, applied virtual crystal approximation (VCA) when doping. The optimized lattice constants of VCA and super-cell are in good agreement. In the calculation range, with the increase of Al concentration in Zn1-xAlxO, the compressive resistance of a and b axis decreases, the compressive resistance and shear strain resistance of c axis increase and decrease respectively; Zn1-xAlxO behaves in a ductile manner, the resistance of bulk compression is enhanced, hardness reduced, ductility increased with the increase of Al doping concentration.
Keywords: Materials physics and chemistry First principle Elastic property ZnO Doping
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