Thermal Conductivity of Solids from First-Principles Molecular Dynamics Calculations

2018 ◽  
Vol 122 (20) ◽  
pp. 10682-10690 ◽  
Author(s):  
John S. Tse ◽  
Niall J. English ◽  
Ketao Yin ◽  
T. Iitaka
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
First Principles ◽  
Molecular Dynamics Calculations ◽  
First Principles Molecular Dynamics

First-principles molecular-dynamics calculations and STM observations of dissociative adsorption of Cl2 and F2 on Si(001) surface

2002 ◽  
Vol 515 (2-3) ◽  
pp. 287-295 ◽  
Author(s):  
Hiromi Okada ◽  
Kouji Inagaki ◽  
Hidekazu Goto ◽  
Katsuyoshi Endo ◽  
Kikuji Hirose ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Dissociative Adsorption ◽  
Molecular Dynamics Calculations ◽  
First Principles Molecular Dynamics

scholarly journals Thermal conductivity of glassy GeTe4by first-principles molecular dynamics

2017 ◽  
Vol 19 (15) ◽  
pp. 9729-9732 ◽  
Author(s):  
Assil Bouzid ◽  
Hayat Zaoui ◽  
Pier Luca Palla ◽  
Guido Ori ◽  
Mauro Boero ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Regime ◽  
First Principles ◽  
Approach To Equilibrium ◽  
Transient Thermal ◽  
First Principles Molecular Dynamics

A transient thermal regime is achieved in glassy GeTe4by first-principles molecular dynamics following the recently proposed “approach-to-equilibrium” methodology.

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