Investigation of the Effect of Geometric Defects and Temperature Changes on the Fracture Behavior of Boron Carbide Monocrystalline Structure by Molecular Dynamics

علوم کاربردی و محاسباتی در مکانیک

Volume 34, Issue 1 - Serial Number 27, June 2022, Pages 37-48   

Document Type: Original Article

DOI: 10.22067/jacsm.2022.74654.1087

Authors

Alireza Albooyeh^{* 1}; Ali Dadrasi²; Mohammadamin Razavikia¹

¹Mechanical Engineering,, Damghan University, Damghan, Iran

²Assistant Professor, Mechanical Engineering,, Azad Shahrood University, Shahrood, Iran

Abstract

Boron carbid (BC3) is a new two-dimensonal structure that exhibits unique chemical, thermal and mechanical peroperties. In this paper the mechanical properties of BC3 structure were investigated by using of molecular dynamics simulation. By using of Tressof potential and periodic boundry conditions, two elements of circular defect and followed temperature changes on BC3 structure were analyzed. The results of tensile test on boron carbide structure showed that the lowest young’s modulus as well as the failure stress and strain at the breaking point occurred in sample with central defect. Also, by changing the position of the defect towards the edges, the mechanical properties increased. By changing the position of the defect from the center of the structure to the edges, the values of young's modulus, stress and strain at the breaking point in th zigzag direction increased by 1.29%, 15.1% and 20%, respectively. Examination of temperature changes from 100K to 1000K showed that the increase in temperature reduced the mechanical properties, so that the value of the young's modulus decreased from 781.21 GPa at 100K to 616.19 GPa at 1000K. Also, the amount of stress and strain at the breaking point for the mentioned temperature compared to 100 K decreased by 43.05% and 51.08%, respectively.

Keywords

Molecular dynamics; Mechanical properties; Simulation; boron carbid; Defect

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