Point defects in L10 FePt studied by molecular dynamics simulations based on an analytic bond-order potential

AbstractTight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.

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ICONE Competition - ICONE28-POWER2020-16162: Point Defects Effects on Tensile Strength of Bcc-Fe Studied by Molecular Dynamics Simulations

10.1115/1.0000631v ◽

2021 ◽

Author(s):

Rajinder Khurmi

Keyword(s):

Molecular Dynamics ◽

Tensile Strength ◽

Molecular Dynamics Simulations ◽

Point Defects ◽

Dynamics Simulations

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Self-Assembly of Graphene Nanoribbons with Unsaturated Edges

MRS Proceedings ◽

10.1557/opl.2012.466 ◽

2012 ◽

Vol 1407 ◽

Author(s):

Andrew L. J. Pang ◽

Viacheslav Sorkin ◽

Yong-Wei Zhang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Self Assembly ◽

Bond Order ◽

Graphene Nanoribbons ◽

The Self ◽

Graphene Nanoscrolls ◽

Simulation Results ◽

Dynamics Simulations ◽

Stable Structures

ABSTRACTWe studied the self-assembly mechanisms of Graphene Nanoribbon (GNR) with unsaturated edges and demonstrated the ability of GNR to self-assemble into novel stable structures. We proposed three mechanisms which dictate the self-assembly evolution of GNR with unsaturated edges. Using the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential, we performed molecular dynamics simulations on initially-planar GNRs with unsaturated edges. The simulation results showed that the self-assembly mechanisms and final conformations of the GNRs correlate well with the proposed GNR self-assembly mechanisms. Furthermore, the simulations also showed the ability of a narrow GNR to self-assemble into various nanostructures, such as tapered graphene nano-rings and graphene nanoscrolls with an embedded nanotube.

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The Effect of AIREBO on Thermal Conductivity of EPDM Networks

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.561.164 ◽

2013 ◽

Vol 561 ◽

pp. 164-168

Author(s):

Lian Xiang Ma ◽

Gang Yang ◽

Yuan Zheng Tang ◽

Yan He

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Bond Order ◽

Low Thermal Conductivity ◽

Lennard Jones ◽

Torsion Potential ◽

Dynamics Simulations

In this article, thermal conductivity of EPDM networks has been discussed using molecular dynamics simulations. The simulations are performed on four systems using adaptive intermolecular reactive empirical bond order (AIREBO) potential. The effect of Lennard-Jones (L-J) potential and torsion potential on thermal conductivity is discussed. The contribution of L-J potential to thermal conductivity is negative. However, contribution of torsion potential is positive. The results suggest that the randomly entanglement of molecular chains in EPDM networks is responsible for its low thermal conductivity.

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Large Scale Molecular Dynamics Study of Amorphous Carbon and Graphite on Parallel Machines

MRS Proceedings ◽

10.1557/proc-408-113 ◽

1995 ◽

Vol 408 ◽

Cited By ~ 3

Author(s):

J. Yu ◽

Andrey Omeltchenko ◽

Rajiv K. Kalia ◽

Priya Vashishta ◽

Donald W. Brenner

Keyword(s):

Molecular Dynamics ◽

Crack Propagation ◽

Molecular Dynamics Simulations ◽

Amorphous Carbon ◽

Large Scale ◽

Parallel Machines ◽

External Stress ◽

Graphite Sheet ◽

Bond Order Potential ◽

Dynamics Simulations

AbstractUsing a reactive empirical bond-order potential (REBOP) model for hydrocarbons1, large scale molecular dynamics simulations of carbon systems are carried out on parallel machines. Structural and dynamical correlations of amorphous carbon at various densities are studied. The calculated structure factor agrees well with neutron scattering experiments and the results of tightbinding molecular dynamics simulations. The dynamic behavior of crack propagation through graphite sheet is also investigated with the molecular-dynamics method. Effects of external stress and initial notch shape on crack propagation in graphite are studied. It is found that graphite sheet fractures in a cleavage-like or branching manners depending on the orientations of the graphite sheet with respect to the external stress. The roughness of crack surfaces is analyzed. Two roughness exponents are observed in two different regions.

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