CAJ | 학술논문

应用一种分子动力学的方法,模拟预测了氮化镓(GaN)量子点在应变状态下的弹性模量和体积模量.通过在闪锌矿和纤维锌矿两类模型上施加不同形式的应变,得出了体应变和系统能量之间的关系.进一步利用分子动力学方法模拟出系统的能量,并计算出GaN材料在应变状态的弹性模量.在零应变状态下,预测结果同以往的理论值和实验值相吻合.
응용일충분자동역학적방법,모의예측료담화가(GaN)양자점재응변상태하적탄성모량화체적모량.통과재섬자광화섬유자광량류모형상시가불동형식적응변,득출료체응변화계통능량지간적관계.진일보이용분자동역학방법모의출계통적능량,병계산출GaN재료재응변상태적탄성모량.재령응변상태하,예측결과동이왕적이론치화실험치상문합.
In this paper,molecular dynamic simulation is performed to predict elastic stiffness and bulk modulus for Gallium nitride(GaN)quantum dots with strain.Different strain configurations are first imposed on the zincblende and wurzite samples,respectively,and relations between bulk strain and system energy are obtained.All elastic moduli can be calculated from the system energy equations simulated with a molecular dynamic method.The calculated moduli without strain agree well with the previous theoretical studies and the available measured values.