scholarly journals Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations

2021 ◽  
Vol 130 (23) ◽  
pp. 235102
Author(s):  
Haikuan Dong ◽  
Petri Hirvonen ◽  
Zheyong Fan ◽  
Ping Qian ◽  
Yanjing Su ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Grain Boundaries ◽  
Heat Transport ◽  
Phase Field ◽  
Crystal Model ◽  
Dynamics Simulations ◽  
Phase Field Crystal

Phase-Field Crystal Model for Fe Connected to MEAM Molecular Dynamics Simulations

JOM ◽  
2014 ◽  
Vol 66 (3) ◽  
pp. 429-436 ◽  
Author(s):  
Ebrahim Asadi ◽  
Mohsen Asle Zaeem ◽  
Michael I. Baskes
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Phase Field ◽  
Crystal Model ◽  
Dynamics Simulations ◽  
Phase Field Crystal

scholarly journals Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride

2018 ◽  
Vol 20 (38) ◽  
pp. 24602-24612 ◽  
Author(s):  
Haikuan Dong ◽  
Petri Hirvonen ◽  
Zheyong Fan ◽  
Tapio Ala-Nissila
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Heat Transport ◽  
Phase Field ◽  
Large Scale ◽  
Hexagonal Boron Nitride ◽  
Single Layer ◽  
Crystal Model ◽  
Dynamics Simulations

Unusual thermal transport in polycrystalline h-BN prepared by phase field crystal model is revealed by large-scale molecular dynamics simulations.

Anomalous diffusion of water molecules at grain boundaries in ice Ih

2018 ◽  
Vol 20 (20) ◽  
pp. 13944-13951 ◽  
Author(s):  
Pedro Augusto Franco Pinheiro Moreira ◽  
Roberto Gomes de Aguiar Veiga ◽  
Ingrid de Almeida Ribeiro ◽  
Rodrigo Freitas ◽  
Julian Helfferich ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Grain Boundaries ◽  
Anomalous Diffusion ◽  
First Principles ◽  
Water Molecules ◽  
Diffusive Behavior ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

First-principles and classical molecular dynamics simulations show that diffusion of water molecules at pre-melted grain boundaries in ice is glassy-like, showing sub-diffusive behavior.

Heat controlling in the mass-graded harmonic lattices with double-well on-site potential

2018 ◽  
Vol 32 (20) ◽  
pp. 1850217
Author(s):  
Peng Kong ◽  
Zhengzheng Wei ◽  
Tao Hu ◽  
Yi Tang
Keyword(s):  
Molecular Dynamics ◽  
Heat Flux ◽  
Power Spectrum ◽  
Molecular Dynamics Simulations ◽  
Heat Transport ◽  
Nonequilibrium Molecular Dynamics ◽  
Thermal Rectification ◽  
Average Temperature ◽  
New Type ◽  
Dynamics Simulations

Using nonequilibrium molecular dynamics simulations, we investigate thermal rectification in mass-graded lattices with a new type on-site potential which has a physical picture of the double-well. By adjusting the ratio of harmonic on-site potential and anharmonic on-site potential, we could obtain the optimal heat transport and the best thermal rectification. In addition, we observe the reversal thermal rectification by changing the ratio of on-site potential and analyzes the mechanism of thermal rectification through the power spectrum. At last, we also study the heat flux and thermal rectification in a different case of average temperature and mass gradient.

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