Ab Initio Molecular-Dynamics Simulation Liquid and Amorphous Al94-xNi6Lax (x=3-9) Alloys

Computers Materials & Continua ◽

10.32604/cmc.2019.04499 ◽

2019 ◽

Vol 60 (2) ◽

pp. 757-765

Author(s):

Lu Wang ◽

Cuihhong Yang ◽

Tong Liu ◽

Hongyan Wu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint)

10.21236/ada566094 ◽

2012 ◽

Author(s):

O. N. Senkov ◽

Y. Q. Cheng

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Amorphous Structure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

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Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite

Chemical Geology ◽

10.1016/j.chemgeo.2019.119460 ◽

2020 ◽

Vol 534 ◽

pp. 119460

Author(s):

Sebastien N. Kerisit ◽

Micah P. Prange

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp801323g ◽

2008 ◽

Vol 112 (25) ◽

pp. 7566-7573 ◽

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab-initio molecular dynamics simulation on nano-system under external pressure

Science in China Series A Mathematics ◽

10.1360/04za0008 ◽

2004 ◽

Vol 47 (7) ◽

pp. 92 ◽

Author(s):

Min JI

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

External Pressure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water

Computational Materials Science ◽

10.1016/j.commatsci.2018.03.025 ◽

2018 ◽

Vol 149 ◽

pp. 143-152

Author(s):

Haitao Wang ◽

En-Hou Han

Keyword(s):

Molecular Dynamics ◽

Stainless Steel ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Reaction Behavior ◽

High Temperature Water ◽

Temperature Water

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Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

The Journal of Chemical Physics ◽

10.1063/1.1539045 ◽

2003 ◽

Vol 118 (8) ◽

pp. 3639-3645 ◽

Author(s):

Markus Kreitmeir ◽

Helmut Bertagnolli ◽

Jens Jørgen Mortensen ◽

Michele Parrinello

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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The atomic structure of a bulk metallic glass resolved by scanning tunneling microscopy and ab-initio molecular dynamics simulation

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2019.152680 ◽

2020 ◽

Vol 816 ◽

pp. 152680 ◽

Author(s):

R.V. Belosludov ◽

A.I. Oreshkin ◽

S.I. Oreshkin ◽

D.A. Muzychenko ◽

H. Kato ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Metallic Glass ◽

Ab Initio ◽

Bulk Metallic Glass ◽

Atomic Structure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Scanning Tunneling ◽

Tunneling Microscopy

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Linear Hydrocarbons Adsorbed in the Acid Zeolite Gmelinite at 700 K ab Initio Molecular Dynamics Simulation of Hexane and Hexene

Journal of Catalysis ◽

10.1006/jcat.2001.3408 ◽

2002 ◽

Vol 205 (1) ◽

pp. 147-156 ◽

Author(s):

L. Benco ◽

T. Demuth ◽

J. Hafner ◽

F. Hutschka ◽

H. Toulhoat

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab initio molecular dynamics simulation of supercritical aqueous ionic solutions: Spectral diffusion of water in the vicinity of Br− and I− ions

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.01.114 ◽

2019 ◽

Vol 279 ◽

pp. 306-316 ◽

Author(s):

Anwesa Karmakar

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Spectral Diffusion ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Ionic Solutions ◽

Aqueous Ionic Solutions

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Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics simulation of the aqueous electron

The Journal of Chemical Physics ◽

10.1063/1.5089673 ◽

2019 ◽

Vol 150 (14) ◽

pp. 144115 ◽

Author(s):

Zachary C. Holden ◽

Bhaskar Rana ◽

John M. Herbert

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Potential Theory ◽

Electrostatic Potential ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

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