CAJ | 학술논문

采用基于密度泛函理论的第一性原理计算方法来研究预测Mg2 Sn合金相的弹性性能和电子结构。优化计算所得的晶胞参数与实验值符合很好，其负的形成焓表明Mg2 Sn具有热力学稳定性。利用应变和应变能的函数关系以及Voigat-Reuss-Hill ( VRH)近似法计算了弹性常数和弹性模量，结果表明Mg2 Sn有优良的弹性行为。电子结构表明Mg2 Sn中存在着Sn-Sn共价键，其在提高Mg2 Sn的弹性性能中起着重要的作用。
채용기우밀도범함이론적제일성원리계산방법래연구예측Mg2 Sn합금상적탄성성능화전자결구。우화계산소득적정포삼수여실험치부합흔호，기부적형성함표명Mg2 Sn구유열역학은정성。이용응변화응변능적함수관계이급Voigat-Reuss-Hill ( VRH)근사법계산료탄성상수화탄성모량，결과표명Mg2 Sn유우량적탄성행위。전자결구표명Mg2 Sn중존재착Sn-Sn공개건，기재제고Mg2 Sn적탄성성능중기착중요적작용。
Elastic and electronic properties of the Mg2 Sn were investigated using first-principles cal-culations within the density functional theory. The calculated structural parameters are in good a-greement with the available experimental results. The calculated formation enthalpy shows that this phase is thermodynamically stable. The function of strain and strain energy and the Voigat-Reuss-Hill ( VRH) approximation method were used to calculate the elastic constants and elastic modulus. The results show that Mg2 Sn has the excellent elastic behavior. The calculated electronic structures demonstrate that Mg2 Sn has the Sn-Sn covalent bond, and the Sn-Sn covalent bond plays an impor-tant role for the elastic behavior of Mg2 Sn.