CAJ | 학술논문

本文采用基于密度泛函理论的第一性原理计算不同晶格常数下 Si 晶体的总能，用计算所得出的数据通过 Brich-Muranghan三阶状态方程进行拟合得到相关的参数，获得 Si晶体的 Brich-Muranghan三阶状态方程具体形式，并通过计算获得Si在稳定状态下的晶格常数和体弹性模量，结果与实验数值相符。
본문채용기우밀도범함이론적제일성원리계산불동정격상수하 Si 정체적총능，용계산소득출적수거통과 Brich-Muranghan삼계상태방정진행의합득도상관적삼수，획득 Si정체적 Brich-Muranghan삼계상태방정구체형식，병통과계산획득Si재은정상태하적정격상수화체탄성모량，결과여실험수치상부。
The total energy of Si crystal were calculated in different lattice constant by first principles, which based on the density functional theory. The calculated data were gotten by the Birch-Muranghan third-order equation, then the related parameters were obtained. The Si crystal’s specific form of Birch-Muranghan third equation was also deduced with these parameters. The lattice constant and elastic modulus of Si crystal in the steady state were also calculated, which were quite consistent with the experimental values.