scholarly journals Phase diagram of MgO from density-functional theory and molecular-dynamics simulations

1999 ◽  
Vol 60 (22) ◽  
pp. 15084-15093 ◽  
Author(s):  
Alejandro Strachan ◽  
Tahir Çağin ◽  
William A. Goddard
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Functional Theory ◽  
Dynamics Simulations

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

Density-Functional Theory Molecular Dynamics Simulations and Experimental Characterization of a-Al2O3/SiGe Interfaces

2015 ◽  
Vol 7 (47) ◽  
pp. 26275-26283 ◽  
Author(s):  
Evgueni Chagarov ◽  
Kasra Sardashti ◽  
Tobin Kaufman-Osborn ◽  
Shailesh Madisetti ◽  
Serge Oktyabrsky ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Experimental Characterization ◽  
Functional Theory ◽  
Dynamics Simulations
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