Nucleation and Growth in Pressure-Induced Phase Transitions from Molecular Dynamics Simulations: Mechanism of the Reconstructive Transformation of NaCl to the CsCl-Type Structure

2004 ◽  
Vol 92 (25) ◽  
Author(s):  
Dirk Zahn ◽  
Stefano Leoni
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Molecular Dynamics Simulations ◽  
Nucleation And Growth ◽  
Type Structure ◽  
Cscl Type ◽  
Dynamics Simulations

Study of the nucleation and growth of TiO2 and ZnO thin films by means of molecular dynamics simulations

2009 ◽  
Vol 311 (16) ◽  
pp. 4034-4043 ◽  
Author(s):  
Neyda Baguer ◽  
Violeta Georgieva ◽  
Lazaro Calderin ◽  
Ilian T. Todorov ◽  
Sake Van Gils ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nucleation And Growth ◽  
Zno Thin Films ◽  
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.

scholarly journals Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations

Nanoscale ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 5607-5616 ◽  
Author(s):  
Song Liu ◽  
Jeffrey Comer ◽  
Adri C. T. van Duin ◽  
Diana M. van Duin ◽  
Bin Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Molecular Dynamics Simulations ◽  
Domain Structure ◽  
Hexagonal Boron Nitride ◽  
Nucleation And Growth ◽  
Functional Material ◽  
Nickel Substrates ◽  
Dynamics Simulations

An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material.

Putting the squeeze on NaCl: modelling and simulation of the pressure driven B1-B2 phase transition

2004 ◽  
Vol 219 (6) ◽  
Author(s):  
Stefano Leoni ◽  
Dirk Zahn
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Geometric Approach ◽  
Path Sampling ◽  
Dynamical Transition ◽  
Cscl Type ◽  
B2 Phase ◽  
The Difference ◽  
Dynamics Simulations

AbstractWe used a geometric approach to derive models for the transition B1 (NaCl) to B2 (CsCl) type structure. This enabled us to construct several dynamical transition states, corresponding to different mechanistic pathways. From this, transition trajectories were obtained, which served as starting points for path sampling molecular dynamics simulations. We point out the difference of this approach from approaches based on energy calculations, and demonstrate that a preferred mechanism can be clearly discriminated.

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