2013/03/27 by James A. Stewart, J A Stewart, Douglas E. Spearot +1 · 168 citations
Engineering · Materials Science · #Composite material #Computational chemistry #Crystallography #Indentation #MXene and MAX Phase Materials #Materials science #Metal and Thin Film Mechanics #Metallurgy #Microstructure and mechanical properties #Molecular dynamics #Molybdenum #Molybdenum disulfide #Nanoindentation #Slip (aerodynamics) #Thermodynamics
paper · pdf · doi:10.1088/0965-0393/21/4/045003
published in Modelling and Simulation in Materials Science and Engineering 21(4), 045003 (IOP Publishing)
crossref issued 2013/03/27 · crossref published 2013/03/27 · crossref published-online 2013/03/27 · openalex publication_date 2013/03/27 · crossref created 2013/03/27 · crossref published-print 2013/06/01 · crossref deposited 2020/04/11 · openalex created_date 2025/10/10 · crossref indexed 2026/08/05 · openalex updated_date 2026/08/08
In the present work, nanoindentation on the basal surface of a crystalline molybdenum disulfide (MoS 2 ) thin film is investigated by molecular statics (MS) calculations. A previously parameterized interatomic potential combining the reactive empirical bond-order and Lennard-Jones potentials is implemented into the LAMMPS molecular simulation package and refined for improved prediction of the mechanical properties of MoS 2 at athermal conditions. Nanoindentation simulations are performed using three indenter sizes with specific focus on the incipient plastic deformation event within the MoS 2 single crystal. MS calculations show that a local phase transformation occurs beneath the indenter at plastic yield without the presence of broken Mo–S bonds. The structural characteristics of the phase transformation are captured using a slip vector analysis. The nanoindentation simulations provide insight into the mechanical response of MoS 2 during contact deformation characteristic of both synthesis and application for better design of MoS 2 nanoparticle lubricants.