Structural evolution of oxygen on the surface of TiAlN: Ab initio molecular dynamics simulations

Applied Surface Science ◽

10.1016/j.apsusc.2018.11.158 ◽

2019 ◽

Vol 470 ◽

pp. 520-525 ◽

Author(s):

Fangyu Guo ◽

Jianchuan Wang ◽

Yong Du ◽

David Holec ◽

Pengfei Ou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Evolution Of Oxygen

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Structural evolution and atomic diffusion behavior in the Ce70Al10Cu20 melt under compression: A theoretical study using ab-initio molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.4993647 ◽

2017 ◽

Vol 122 (13) ◽

pp. 135106 ◽

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Theoretical Study ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Dynamics Simulations

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Structural evolution of amorphous polymeric nitrogen from ab initio molecular dynamics simulations and evolutionary search

Physical Review Materials ◽

10.1103/physrevmaterials.2.103601 ◽

2018 ◽

Vol 2 (10) ◽

Author(s):

Dominika Melicherová ◽

Oto Kohulák ◽

Dušan Plašienka ◽

Roman Martoňák

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Evolutionary Search ◽

Polymeric Nitrogen ◽

Dynamics Simulations

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Microscopic structural evolution during elastic deformation of Fe65Mo14C15B6 amorphous alloy studied by ab initio molecular dynamics simulations

Computational Materials Science ◽

10.1016/j.commatsci.2011.12.023 ◽

2012 ◽

Vol 56 ◽

pp. 6-10 ◽

Author(s):

C. Wu ◽

Y.J. Huang ◽

J. Shen

Keyword(s):

Molecular Dynamics ◽

Amorphous Alloy ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Elastic Deformation ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Structural evolution and dynamical properties of Al2Ag and Al2Cu liquids studied by experiments and ab initio molecular dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2016.12.036 ◽

2017 ◽

Vol 459 ◽

pp. 160-168 ◽

Author(s):

L.H. Xiong ◽

F.M. Guo ◽

X.D. Wang ◽

Q.P. Cao ◽

D.X. Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Dynamical Properties ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

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The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.09.011 ◽

2016 ◽

Vol 121 ◽

pp. 257-265 ◽

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽

Dynamics Simulations

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Composition dependence of the structure and the electronic states of liquid K-Pb alloys: ab initio molecular-dynamics simulations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/11/28/301 ◽

1999 ◽

Vol 11 (28) ◽

pp. 5387-5398 ◽

Author(s):

Y Senda ◽

F Shimojo ◽

K Hoshino

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Composition Dependence ◽

Electronic States ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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