2020/10/31 by M. L. Pereira Júnior, Marcelo Lopes Pereira, Cícera Maria Viana de Araújo +11 · 13 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #2D Materials and Applications #Biochemistry #Chemistry #Composite material #Computational chemistry #Dynamics (music) #Fracture (geology) #MXene and MAX Phase Materials #Materials science #Membrane #Molecular dynamics #Perovskite Materials and Applications #Physics #acm:00-XX #cond-mat.mes-hall #cond-mat.mtrl-sci #msc:00-XX
paper · pdf · doi:10.3390/condmat5040073
published in Condensed Matter 5(4), 73 (Multidisciplinary Digital Publishing Institute) · 11 pages, 5 figures
openalex created_date 2020/10/29 · openalex publication_date 2020/11/13 · arxiv created 2020/11/26 · arxiv updated 2020/11/30 · openalex updated_date 2026/08/05
We carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X = S, Se, Te) membranes, in their 2H and 1T phases, within the framework of the Stillinger–Weber potential. Results showed that the fracture mechanism of these membranes occurs through a fast crack propagation followed by their abrupt rupture into moieties. As a general trend, the translated arrangement of the chalcogen atoms in the 1T phase contributes to diminishing their structural stability when contrasted with the 2H one. Among the TMDs studied here, 2H-MoSe2 has a higher tensile strength (25.98 GPa).