Molecular dynamics applied to a reverse Monte Carlo configuration for amorphous Ni81B19

1994 ◽  
Vol 179-180 ◽  
pp. 438-443 ◽  
Author(s):  
Barend J. Thijsse ◽  
Jilt Sietsma
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Reverse Monte Carlo

Atomic cluster arrangements in Reverse Monte Carlo and Molecular Dynamics structural models of binary Cu–Zr Metallic Glasses

2011 ◽  
Vol 19 (5) ◽  
pp. 657-661 ◽  
Author(s):  
G.A. Almyras ◽  
D.G. Papageorgiou ◽  
Ch.E. Lekka ◽  
N. Mattern ◽  
J. Eckert ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Metallic Glasses ◽  
Structural Models ◽  
Atomic Cluster ◽  
Reverse Monte Carlo

Molecular dynamics and reverse Monte Carlo modeling of scheelite-type AWO4(A = Ca, Sr, Ba) WL3-edge EXAFS spectra

2016 ◽  
Vol 91 (11) ◽  
pp. 114001 ◽  
Author(s):  
Aleksandr Kalinko ◽  
Matthias Bauer ◽  
Janis Timoshenko ◽  
Alexei Kuzmin
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Reverse Monte Carlo ◽  
Monte Carlo Modeling ◽  
Exafs Spectra

scholarly journals Stoichiometry deviation in amorphous zirconium dioxide

RSC Advances ◽  
2019 ◽  
Vol 9 (29) ◽  
pp. 16320-16327 ◽  
Author(s):  
Michael J. D. Rushton ◽  
Iuliia Ipatova ◽  
Lee J. Evitts ◽  
William E. Lee ◽  
Simon C. Middleburgh
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Monte Carlo ◽  
Zirconium Dioxide ◽  
Density Functional ◽  
State Of The Art ◽  
Excess Oxygen ◽  
Reverse Monte Carlo ◽  
Functional Theory ◽  
Accommodation Mechanism

The accommodation mechanism for excess oxygen in amorphous ZrO2 is identified using state-of-the-art methods: employing reverse Monte-Carlo, molecular dynamics and density functional theory together. Excess oxygen is predicted to enter amorphous ZrO2 exothermically from O2.

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 C-type related order in the defective fluorites La2Ce2O7 and Nd2Ce2O7 studied by neutron scattering and ab initio MD simulations

2016 ◽  
Vol 18 (34) ◽  
pp. 24070-24080 ◽  
Author(s):  
Liv-Elisif Kalland ◽  
Stefan T. Norberg ◽  
Jakob Kyrklund ◽  
Stephen Hull ◽  
Sten G. Eriksson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Powder Diffraction ◽  
Structural Investigation ◽  
Md Simulations ◽  
Neutron Powder Diffraction ◽  
Reverse Monte Carlo ◽  
X Ray ◽  
Ab Initio Md ◽  
Reverse Monte Carlo Method

We present a structural investigation of La2−xNdxCe2O7 using molecular dynamics, in addition to X-ray powder diffraction and total scattering neutron powder diffraction, analysed using Rietveld refinement and the reverse Monte Carlo method.

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