Temperature-dependent failure of atomically thin MoTe2

• Published in: Journal of molecular modeling 2024-03, Vol.30 (3), p.86-86, Article 86
• Main Authors: Haider, A. S. M. Redwan, Hezam, Ahmad Fatehi Ali Mohammed, Islam, Md Akibul, Arafat, Yeasir, Ferdaous, Mohammad Tanvirul, Salehin, Sayedus, Karim, Md. Rezwanul
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Crack propagation; deformation; Fracture strength; Investigations; Modulus of elasticity; modulus of rupture; Molecular dynamics; Molecular Medicine; molybdenum; Molybdenum compounds; Original Paper; Simulation; Strain analysis; Strain rate; Tellurides; Temperature; Temperature dependence; tensile strength; Tensile stress; Theoretical and Computational Chemistry
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-024-05883-7

Context In this study, we investigated the mechanical responses of molybdenum ditelluride (MoTe 2 ) using molecular dynamics (MD) simulations. Our key focus was on the tensile behavior of MoTe 2 with trigonal prismatic phase (2H-MoTe 2 ) which was investigated under uniaxial tensile stress for both armchair and zigzag directions. Crack formation and propagation were examined to understand the fracture behavior of such material for varying temperatures. Additionally, the study also assesses the impact of temperature on Young’s modulus and fracture stress–strain of a monolayer of 2H-MoTe 2 . Method The investigation was done using molecular dynamics (MD) simulations using Stillinger–Weber (SW) potentials. The tensile behavior was simulated for temperature for 10 K and then from 100 to 600 K with a 100-K interval. The crack propagation and formation of 10 K and 300 K 2H-MoTe 2 for both directions at different strain rates was analyzed using Ovito visualizer. All the simulations were conducted using a strain rate of 10 −4  ps −1 . The results show that the fracture strength of 2H-MoTe 2 in the armchair and zigzag direction at 10 K is 16.33 GPa (11.43 N/m) and 13.71429 GPa (9.46 N/m) under a 24% and 18% fracture strain, respectively. The fracture strength of 2H-MoTe 2 in the armchair and zigzag direction at 600 K is 10.81 GPa (7.56 N/m) and 10.13 GPa (7.09 N/m) under a 12.5% and 12.47% fracture strain, respectively. Graphical Abstract