为了获得 ZnO 和不同 Al 掺杂摩尔分数下 ZnO 的几何结构、弹性常数及弹性性质，本文在第一性原理的基础上，采用虚晶近似的方法进行了掺杂计算，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：ZnO 中 Al 掺杂摩尔分数在0～0．05内，随 Al 浓度增大，在 a、b 轴方向的抗压缩能力减小，在 c 轴方向的抗压缩能力增强，抗剪切应变能力减小；Al 掺杂 ZnO 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。%To obtain the geometric structure,elastic constants and properties of pure ZnO and Al doped ZnO,the doping calcula-tion was carried out using virtual crystal approximation (VCA)based on the first principle theory.The results show that the lat-tice constants optimized by VCA agree well with those obtained from super-cell method.When the mole fraction of Al doping in ZnO is in the range of 0-0.05,with the increase of Al concentration,the compressive resistance along a and b axis decreases;while along c axis,the comparessive resistance increases and the shear strain resistance decreases.Al doped ZnO behaves in a ductile manner,and with the increase of Al doping concentration,the resistance of bulk compression is enhanced,the hardness is reduced,and the ductility is increased.
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机译：Conferenza di Consenso。 Ossigeno-Ozono Terapia Nel Trattamento Delle Lombosciatalgie da Ernia Discale Con Tecnica Iniettiva Intramuscolare paravertebrale Istituto superiore di sanita Roma 20 Novembre 2006（共识会议。腰椎椎旁肌内注射氧气 - 臭氧引起的腰椎间盘突出症.Istituto superioe di sanita。罗马，2006年11月20日）
