Melting of an Anchored Bilayer: Molecular Dynamics Simulations of the Structural Transition in (CnH2n+1NH3)2PbI4(n= 12, 14, 16, 18)

2010 ◽  
Vol 114 (10) ◽  
pp. 4536-4543 ◽  
Author(s):  
Vikrant V. Naik ◽  
S. Vasudevan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Transition ◽  
Dynamics Simulations

Study on the structural transition of CoNi nanoclusters using molecular dynamics simulations

2018 ◽  
Vol 32 (11) ◽  
pp. 1850133
Author(s):  
J. H. Xia ◽  
Xue-Mei Gao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Transition ◽  
Correction Function ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Analysis Technique ◽  
Dynamics Simulations ◽  
Embedded Atom Method Potential ◽  
Pair Analysis

In this work, the segregation and structural transitions of CoNi clusters, between 1500 and 300 K, have been investigated using molecular dynamics simulations with the embedded atom method potential. The radial distribution function was used to analyze the segregation during the cooling processes. It is found that Co atoms segregate to the inside and Ni atoms preferably to the surface during the cooling processes, the Co[Formula: see text]Ni[Formula: see text] cluster becomes a core–shell structure. We discuss the structural transition according to the pair-correction function and pair-analysis technique, and finally the liquid Co[Formula: see text]Ni[Formula: see text] crystallizes into the coexistence of hcp and fcc structure at 300 K. At the same time, it is found that the frozen structure of CoNi cluster is strongly related to the Co concentration.

INITIAL ROLL GUIDED STRUCTURAL TRANSITION OF GRAPHENE

NANO ◽  
2014 ◽  
Vol 09 (02) ◽  
pp. 1450024
Author(s):  
Y. F. LI
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Graphene Layer ◽  
Structural Transition ◽  
Small Disturbance ◽  
Combined Action ◽  
Stacking Effect ◽  
Simulation Input ◽  
Dynamics Simulations

Molecular dynamics simulations have been performed to study the initial roll guided structural transition of graphene. The flat graphene is thermodynamic metastable and small disturbance can strike its balance and lead to fold. An initial roll at one end causes the graphene layer to transform into double-fold, multi-fold and scroll spontaneously, depending on the size of the initial roll. This unique phenomenon results from the combined action of the van der Waals interaction and the π–π stacking effect. The potential energy of the final structures decreases with the increase of compact level. This study provides crucial simulation input to help guide to designing the required graphene-based nanostructures.

MAGNETO-STRUCTURAL TRANSITIONS: MOLECULAR DYNAMICS SIMULATIONS OF A UNITED-ATOM, MESOSCOPIC MODEL

2013 ◽  
Vol 27 (07) ◽  
pp. 1350047
Author(s):  
JAYEE BHATTACHARYA ◽  
VIJAY SINGH ◽  
SURAJIT SENGUPTA ◽  
INDRA DASGUPTA
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Structural Transition ◽  
Spin Dynamics ◽  
Heusler Alloys ◽  
Exchange Interactions ◽  
Two Dimensional ◽  
Mesoscopic Model ◽  
Dynamics Simulations

In this paper, we perform hybrid Langevin and molecular dynamics simulations on a two-dimensional, united-atom, mesoscopic model to obtain the phase diagram for a solid undergoing a magneto-structural transition. The interatomic exchange interactions are inspired by ab initio calculations in the Ni 2 MnGa system. The spins are updated with the help of Langevin soft spin dynamics. The nature of the phase diagram obtained from our simulations is similar to that obtained experimentally in Ni 2+x Mn 1-x Ga Heusler alloys showing magnetic and martensitic transitions with excess Ni stoichiometry viz. x.

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