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Title: Effect of point and grain boundary defects on the mechanical behavior of monolayer MoS{sub 2} under tension via atomistic simulations

Atomistic simulation is used to study the structure and energy of defects in monolayer MoS{sub 2} and the role of defects on the mechanical properties of monolayer MoS{sub 2}. First, energy minimization is used to study the structure and energy of monosulfur vacancies positioned within the bottom S layer of the MoS{sub 2} lattice, and 60° symmetric tilt grain boundaries along the zigzag and armchair directions, with comparison to experimental observations and density functional theory calculations. Second, molecular dynamics simulations are used to subject suspended defect-containing MoS{sub 2} membranes to a state of multiaxial tension. A phase transformation is observed in the defect-containing membranes, similar to prior work in the literature. For monolayer MoS{sub 2} membranes with point defects, groups of monosulfur vacancies promote stress-concentration points, allowing failure to initiate away from the center of the membrane. For monolayer MoS{sub 2} membranes with grain boundaries, failure initiates at the grain boundary and it is found that the breaking force for the membrane is independent of grain boundary energy.
Authors:
 [1] ;  [1] ;  [2]
  1. Department of Mechanical Engineering, University of Arkansas, Fayetteville, Arkansas 72701 (United States)
  2. (United States)
Publication Date:
OSTI Identifier:
22306160
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRYSTAL DEFECTS; DENSITY FUNCTIONAL METHOD; GRAIN BOUNDARIES; LAYERS; MECHANICAL PROPERTIES; MEMBRANES; MOLECULAR DYNAMICS METHOD; MOLYBDENUM SULFIDES; PHASE TRANSFORMATIONS; SIMULATION; STRESSES; SYMMETRY; VACANCIES