scholarly journals Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis

2019 ◽  
Vol 100 (1) ◽  
Author(s):  
Pankaj Rajak ◽  
Aravind Krishnamoorthy ◽  
Aiichiro Nakano ◽  
Priya Vashishta ◽  
Rajiv Kalia
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Molecular Dynamics Simulations ◽  
Structural Phase ◽  
Structural Phase Transitions ◽  
Variational Autoencoder ◽  
Dynamics Simulations

scholarly journals Thermodynamics at the nanoscale: phase diagrams of nickel–carbon nanoclusters and equilibrium constants for phase transitions

Nanoscale ◽  
2014 ◽  
Vol 6 (20) ◽  
pp. 11981-11987 ◽  
Author(s):  
Yannick Engelmann ◽  
Annemie Bogaerts ◽  
Erik C. Neyts
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Molecular Dynamics Simulations ◽  
Phase Diagrams ◽  
Equilibrium Constants ◽  
Melting Behavior ◽  
Reactive Molecular Dynamics ◽  
Carbon Nanoclusters ◽  
Dynamics Simulations

Using reactive molecular dynamics simulations, the melting behavior of nickel–carbon nanoclusters is examined.

Phase transitions in tridymite studied using ‘Rigid Unit Mode’ theory, Reverse Monte Carlo methods and molecular dynamics simulations

2000 ◽  
Vol 64 (2) ◽  
pp. 267-283 ◽  
Author(s):  
M. T. Dove ◽  
A. K. A. Pryde ◽  
D. A. Keen
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Phase Transitions ◽  
High Temperature ◽  
Molecular Dynamics Simulations ◽  
High Temperature Phase ◽  
Temperature Phase ◽  
Reverse Monte Carlo ◽  
Mode Theory ◽  
Dynamics Simulations

AbstractThe phase transitions in tridymite and the nature of the high-temperature phase are investigated using a combination of Rigid Unit Mode theory, neutron total scattering measurements analysed using the Reverse Monte Carlo method, and molecular dynamics simulations. The unusually large number of phase transitions in tridymite can be explained within the Rigid Unit Mode theory. The Rigid Unit Mode theory also gives an interpretation of the disordered high-temperature phase as revealed by the neutron scattering data and the molecular dynamics simulations. There is a close correspondence between the structure of the disordered high-temperature phase of tridymite and that of β-cristobalite.

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