CAJ | 학술논문

基于密度泛函第一性原理方法,在广义梯度近似计算条件下获得了多种典型晶体材料的晶体结构和弹性的参数,以imu。nek A.理论小组硬度计算模型为基础,着重分析了晶体硬度与体弹模量B、剪切模量G之间的关系,澄清了难压缩与超硬之间的关系;通过对晶体的键密度和键布居等信息的分析,提出了理论硬度计算模型中的一个改进,并定性预测了化合物晶体成为超硬材料的基本特征,为今后新型超硬材料的理论预测和实验合成提供了重要参考。
기우밀도범함제일성원리방법,재엄의제도근사계산조건하획득료다충전형정체재료적정체결구화탄성적삼수,이imu。nek A.이론소조경도계산모형위기출,착중분석료정체경도여체탄모량B、전절모량G지간적관계,징청료난압축여초경지간적관계;통과대정체적건밀도화건포거등신식적분석,제출료이론경도계산모형중적일개개진,병정성예측료화합물정체성위초경재료적기본특정,위금후신형초경재료적이론예측화실험합성제공료중요삼고。
Based on first principle method of the density functional theory and under the condition of the generalized gradient approximation calculation, a variety of typical crystal structure and elastic parameters are obtained. By the hardness calculation model of simunek A. theory group, relationship between bulk modulus and shear modulus is mainly analyzed, so the relationship between super-hardness and difficult compression is clarified. Through analysis on the crystal key density and key population information, a theory of hardness calculation model has been improved, which is used to predict basic characteristics that the compounds become super-hard materials. All of this provides important reference for the super-hard material theoretical prediction and experimental synthesis in the future.