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

Structural Evolution ◽

Dynamical Properties ◽

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 ◽

Cited By ~ 1

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Theoretical Study ◽

Structural Evolution ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Dynamical properties of deeply undercooled and amorphous systems: Combined classical and ab initio molecular dynamics simulations approaches

Computational Materials Science ◽

10.1016/j.commatsci.2010.03.022 ◽

2010 ◽

Vol 49 (4) ◽

pp. S272-S275

Author(s):

Noel Jakse ◽

Alain Pasturel

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Amorphous Systems ◽

Dynamical Properties ◽

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 ◽

Structural Evolution ◽

Evolutionary Search ◽

Polymeric Nitrogen ◽

Dynamical properties of liquid phosphorus studied by ab initio molecular-dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2007.05.102 ◽

2007 ◽

Vol 353 (32-40) ◽

pp. 3488-3491 ◽

Cited By ~ 2

Author(s):

Yasuhiro Senda ◽

Fuyuki Shimojo ◽

Kozo Hoshino

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Dynamical Properties ◽

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 ◽

Cited By ~ 4

Author(s):

C. Wu ◽

Y.J. Huang ◽

J. Shen

Keyword(s):

Molecular Dynamics ◽

Amorphous Alloy ◽

Ab Initio ◽

Elastic Deformation ◽

Structural Evolution ◽

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 ◽

Cited By ~ 2

Author(s):

Fangyu Guo ◽

Jianchuan Wang ◽

Yong Du ◽

David Holec ◽

Pengfei Ou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Structural Evolution ◽

Dynamics Simulations ◽

Evolution Of Oxygen

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 ◽

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) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Thermodynamic Stability ◽

Dynamics Simulations ◽

Magnetic States

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 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Active Species ◽

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 ◽