Tight-binding Molecular Dynamics Simulation of Uniaxial Tensile Strength of Diamond

Abstract

Tight-binding molecular dynamics simulations have been performed to study the ideal strength of diamond under a uniaxial [111] tensile load with stresses treated by Parrinello—Rahman method. The stress-stretch relationships and Poisson contractions for single crystalline diamond with and without vacancies, and diamond containing {111}Σ = 3 boundaries at 300 K were calculated. I estimated the ideal strength of diamond to be ∼ 230 GPa at critical stretch ∼ 1.31.

Key Words:

• Tight-binding molecular dynamics simulation
• ideal strength
• stress-stretch relationships
• Poisson contractions
• vacancy
• {111}Σ = 3 boundary