First Principles Molecular Dynamics of Ionic Transport in High-Temperature Molten-Salt Electrolytes

ECS Meeting Abstracts ◽

10.1149/ma2015-01/42/2196 ◽

2015 ◽

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Molten Salt ◽

First Principles ◽

Ionic Transport ◽

Molten Salt Electrolytes ◽

First Principles Molecular Dynamics

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The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation

International Journal of Electrochemical Science ◽

10.20964/2018.03.71 ◽

2018 ◽

pp. 2430-2440 ◽

Author(s):

Haitao Wang ◽

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

High Temperature Water ◽

Temperature Water ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics investigation on KF-NaF-AlF3 molten salt system

Chemical Physics Letters ◽

10.1016/j.cplett.2019.06.060 ◽

2019 ◽

Vol 730 ◽

pp. 587-593 ◽

Author(s):

Hui Guo ◽

Jie Li ◽

Hongliang Zhang ◽

Tianshuang Li ◽

Jiawei Luo ◽

...

Keyword(s):

Molecular Dynamics ◽

Molten Salt ◽

First Principles ◽

Salt System ◽

Molten Salt System ◽

First Principles Molecular Dynamics

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Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum

Computer Physics Communications ◽

10.1016/j.cpc.2021.108215 ◽

2021 ◽

pp. 108215

Author(s):

A. Blanchet ◽

J. Clérouin ◽

M. Torrent ◽

F. Soubiran

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

First Principles ◽

Dynamics Model ◽

First Principles Molecular Dynamics

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DYNAMICAL EFFECTS AND VACANCY MOTION IN SILICON AT HIGH TEMPERATURE

International Journal of Modern Physics C ◽

10.1142/s0129183196000065 ◽

1996 ◽

Vol 07 (01) ◽

pp. 57-64 ◽

Author(s):

ENRICO SMARGIASSI ◽

ROBERTO CAR

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Melting Point ◽

First Principles ◽

Atomic Motion ◽

Atomic Diffusion ◽

First Principles Molecular Dynamics

We report a first-principles Molecular Dynamics investigation of the atomic motion in Silicon in the presence of an artificially created vacancy at high temperature (T ≥ 1200 K ). We observe that atomic diffusion events are affected by strong dynamical correlations. At temperatures close to the melting point we discover characteristic premelting phenomena which involve simultaneous jumps of several atoms and introduce a large amount of disorder in the structure.

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First-principles molecular dynamics modeling of the LiCl–KCl molten salt system

Computational Materials Science ◽

10.1016/j.commatsci.2013.10.043 ◽

2014 ◽

Vol 83 ◽

pp. 362-370 ◽

Author(s):

Amelia Bengtson ◽

Hyo On Nam ◽

Saumitra Saha ◽

Ridwan Sakidja ◽

Dane Morgan

Keyword(s):

Molecular Dynamics ◽

Molten Salt ◽

First Principles ◽

Salt System ◽

Dynamics Modeling ◽

Molecular Dynamics Modeling ◽

Molten Salt System ◽

First Principles Molecular Dynamics

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High-temperature properties of thorium dioxide: A first-principles molecular dynamics study

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2016.05.042 ◽

2016 ◽

Vol 478 ◽

pp. 56-60 ◽

Author(s):

Hiroki Nakamura ◽

Masahiko Machida

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

First Principles ◽

Thorium Dioxide ◽

High Temperature Properties ◽

First Principles Molecular Dynamics

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First-Principles Molecular Dynamics Simulation on High Silica Content Na3AlF6–Al2O3–SiO2 Molten Salt

ACS Omega ◽

10.1021/acsomega.0c05339 ◽

2021 ◽

Vol 6 (5) ◽

pp. 3745-3751

Author(s):

Yuan Feng ◽

Mao Li ◽

Wenyuan Hou ◽

Benjun Cheng ◽

Jiaoru Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molten Salt ◽

First Principles ◽

Silica Content ◽

Dynamics Simulation ◽

High Silica Content ◽

High Silica ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics simulation of the ionic structure and electronic properties of Na3AlF6 molten salt

Chemical Physics Letters ◽

10.1016/j.cplett.2019.01.035 ◽

2019 ◽

Vol 718 ◽

pp. 63-68 ◽

Author(s):

Jie Li ◽

Hui Guo ◽

Hongliang Zhang ◽

Tianshuang Li ◽

Yang Gong

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Molten Salt ◽

Electronic Properties ◽

First Principles ◽

Dynamics Simulation ◽

Ionic Structure ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics investigation on Na3AlF6 molten salt

Journal of Fluorine Chemistry ◽

10.1016/j.jfluchem.2016.03.004 ◽

2016 ◽

Vol 185 ◽

pp. 42-47 ◽

Author(s):

Xiaojun Lv ◽

Zhenming Xu ◽

Jie Li ◽

Jiangan Chen ◽

Qingsheng Liu

Keyword(s):

Molecular Dynamics ◽

Molten Salt ◽

First Principles ◽

First Principles Molecular Dynamics

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First-principles molecular dynamics study of ionic structure and transport properties of LiF-NaF-AlF3 molten salt

Chemical Physics Letters ◽

10.1016/j.cplett.2018.06.005 ◽

2018 ◽

Vol 706 ◽

pp. 237-242 ◽

Author(s):

Xiaojun Lv ◽

Zexun Han ◽

Jiangan Chen ◽

Liangxing Jiang ◽

Zhenming Xu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molten Salt ◽

Transport Properties ◽

First Principles ◽

Ionic Structure ◽

First Principles Molecular Dynamics

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