scholarly journals On the Elastic Properties and Fracture Patterns of MoX2 (X = S, Se, Te) Membranes: A Reactive Molecular Dynamics Study

2020 ◽  
Vol 5 (4) ◽  
pp. 73
Author(s):  
Marcelo Lopes Pereira Júnior ◽  
Cícera Maria Viana de Araújo ◽  
José Moreira De Sousa ◽  
Rafael Timóteo de Sousa Júnior ◽  
Luiz Fernando Roncaratti Júnior ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Elastic Properties ◽  
Fracture Mechanism ◽  
General Trend ◽  
Transition Metal Dichalcogenide ◽  
Reactive Molecular Dynamics ◽  
Fracture Patterns ◽  
Dynamics Simulations ◽  
Weber Potential

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).

scholarly journals Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation

MRS Advances ◽  
2018 ◽  
Vol 3 (1-2) ◽  
pp. 67-72 ◽  
Author(s):  
J. M. de Sousa ◽  
A. L. Aguiar ◽  
E. C. Girão ◽  
Alexandre F. Fonseca ◽  
A. G. Sousa Filho ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Carbon Allotrope ◽  
Reactive Molecular Dynamics ◽  
Elastic Regime ◽  
Fracture Patterns ◽  
Anisotropic Thermal Conductivity ◽  
Reaxff Force Field ◽  
Dynamics Simulations ◽  
Comprehensive Study

ABSTRACTRecently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young’s modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally am inelastic regime where permanent deformations happened to the PG membrane up to the mechanical failure or fracture.

Bond switching is responsible for nanoductility in zeolitic imidazolate framework glasses

2021 ◽  
Author(s):  
Theany To ◽  
Søren S. Sørensen ◽  
Yuanzheng Yue ◽  
Morten M Smedskjaer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Fracture Mechanism ◽  
Metal Organic Framework ◽  
Zeolitic Imidazolate Framework ◽  
Reactive Molecular Dynamics ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Organic Framework

Understanding of the fracture mechanism of metal-organic framework glasses remains limited. Using reactive molecular dynamics simulations, we here find that three zeolitic imidazolate framework glasses exhibit pronounced nanoductility upon fracture....

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

Molecular dynamics simulation of the solidification process of multicrystalline silicon from homogeneous nucleation to grain coarsening

CrystEngComm ◽  
2018 ◽  
Vol 20 (25) ◽  
pp. 3569-3580 ◽  
Author(s):  
Xiaoxiao Sui ◽  
Yongjian Cheng ◽  
Naigen Zhou ◽  
Binbing Tang ◽  
Lang Zhou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Homogeneous Nucleation ◽  
Solidification Process ◽  
Dynamics Simulation ◽  
Multicrystalline Silicon ◽  
Solidification Processes ◽  
Dynamics Simulations ◽  
Weber Potential

Based on the Stillinger–Weber potential, molecular dynamics simulations of the solidification processes of multicrystalline silicon were carried out.

Sign in / Sign up

Export Citation Format

Share Document