MOLECULAR DYNAMICS SIMULATION FOR IDEAL STRENGTH AND ELASTIC MODULUS OF SiC ASSOCIATED WITH TEMPERATURE AND VACANCY DEFECTS

摘要

Tersoff potential function is applied to simulate the ideal strength and elastic constants of ideal SiC crystals and SiC crystals with vacancies in different temperatures by molecular dynamics.The simple tensile model has been adopted and the total systematic energy has been calculated under different temperatures.Nilsen-Martin equation has been used to calculate the mechanical parameters and the ideal strength has been determined.The results show that the vacancy defects and temperature will cause the negative exponential reduction of SiC strength.The elastic modulus decreases quasi-linearly with the rise of temperature and vacancy.