First principles molecular dynamics of molten NaI: Structure, self-diffusion, polarization effects, and charge transfer

N. Galamba; B. J. Costa Cabral

doi:10.1063/1.2768968

First principles molecular dynamics of molten NaI: Structure, self-diffusion, polarization effects, and charge transfer

The Journal of Chemical Physics ◽

10.1063/1.2768968 ◽

2007 ◽

Vol 127 (9) ◽

pp. 094506 ◽

Cited By ~ 20

Author(s):

N. Galamba ◽

B. J. Costa Cabral

Keyword(s):

Molecular Dynamics ◽

Charge Transfer ◽

First Principles ◽

Polarization Effects ◽

Self Diffusion ◽

Diffusion Polarization ◽

First Principles Molecular Dynamics

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Self-diffusion in Zn4Sb3 from first-principles molecular dynamics

Computational Materials Science ◽

10.1016/j.commatsci.2011.04.015 ◽

2011 ◽

Vol 50 (9) ◽

pp. 2663-2665 ◽

Cited By ~ 8

Author(s):

Ole Martin Løvvik ◽

Protima Rauwel ◽

Øystein Prytz

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Self Diffusion ◽

First Principles Molecular Dynamics

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The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation

AIP Advances ◽

10.1063/1.5067295 ◽

2019 ◽

Vol 9 (3) ◽

pp. 035328

Author(s):

Jingyu Qin ◽

Xinxin Li ◽

Jin Wang ◽

Shaopeng Pan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Diffusion Coefficients ◽

The Self ◽

Dynamics Simulation ◽

Self Diffusion ◽

Alloy Systems ◽

First Principles Molecular Dynamics

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Structure and self-diffusion of liquid germanium studied by a first-principles molecular-dynamics simulation

Journal of Non-Crystalline Solids ◽

10.1016/s0022-3093(02)01686-1 ◽

2002 ◽

Vol 312-314 ◽

pp. 182-186 ◽

Cited By ~ 7

Author(s):

S. Munejiri ◽

F. Shimojo ◽

K. Hoshino ◽

T. Itami

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

Self Diffusion ◽

First Principles Molecular Dynamics

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A Study on Electrochemical Machining Method in Ultrapure Water-First-Principles Molecular-Dynamics Simulations of Etching Process on Al(001) Cathode Surface-

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.69.1332 ◽

2003 ◽

Vol 69 (9) ◽

pp. 1332-1336

Author(s):

Hidekazu GOTO ◽

Kikuji HIROSE ◽

Yasushi TOMA ◽

Itsuki KOBATA ◽

Takashi INADA ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Cathode Surface ◽

Electrochemical Machining ◽

Etching Process ◽

Ultrapure Water ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Thermal conductivity and transport modes in glassy GeTe4 by first-principles molecular dynamics

Physical Review Materials ◽

10.1103/physrevmaterials.3.105401 ◽

2019 ◽

Vol 3 (10) ◽

Cited By ~ 1

Author(s):

Thuy-Quynh Duong ◽

Carlo Massobrio ◽

Guido Ori ◽

Mauro Boero ◽

Evelyne Martin

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

First Principles ◽

Transport Modes ◽

First Principles Molecular Dynamics

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Dynamics of an atomic switch computed by first-principles molecular dynamics

Physical Review B ◽

10.1103/physrevb.52.5243 ◽

1995 ◽

Vol 52 (7) ◽

pp. 5243-5246 ◽

Cited By ~ 10

Author(s):

P. von Allmen ◽

K. Hess

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Atomic Switch ◽

First Principles Molecular Dynamics

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Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4123002 ◽

2014 ◽

Vol 118 (17) ◽

pp. 8944-8951 ◽

Cited By ~ 33

Author(s):

Patrick Huang ◽

Tuan Anh Pham ◽

Giulia Galli ◽

Eric Schwegler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Infrared Spectra ◽

First Principles ◽

Water Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 23

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First‐Principles Molecular Dynamics Study of the Threshold Displacement Energy in LiFe 5 O 8

Crystal Research and Technology ◽

10.1002/crat.202100076 ◽

2021 ◽

pp. 2100076

Author(s):

Shijie Tan ◽

Wei Zhang ◽

Feng Jiao ◽

Yongchuan Zhou ◽

Lu Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Displacement Energy ◽

Threshold Displacement ◽

First Principles Molecular Dynamics

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Structure of Liquid BaTiO3 by First-principles Molecular Dynamics Simulations

Journal of the Physical Society of Japan ◽

10.7566/jpsj.90.044604 ◽

2021 ◽

Vol 90 (4) ◽

pp. 044604

Author(s):

Tamotsu Hashimoto ◽

Hiroki Moriwake

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Dynamics Simulations ◽

Structure Of Liquid ◽

First Principles Molecular Dynamics

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