Thermal Conductivity of Solids from First-Principles Molecular Dynamics Calculations

John S. Tse; Niall J. English; Ketao Yin; T. Iitaka

doi:10.1021/acs.jpcc.8b00880

Thermal Conductivity of Solids from First-Principles Molecular Dynamics Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b00880 ◽

2018 ◽

Vol 122 (20) ◽

pp. 10682-10690 ◽

Cited By ~ 10

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

Thermal conductivity and transport modes in glassy GeTe4 by first-principles molecular dynamics

Physical Review Materials ◽

10.1103/physrevmaterials.3.105401 ◽

2019 ◽

Vol 3 (10) ◽

Cited By ~ 1

Author(s):

Thuy-Quynh Duong ◽

Carlo Massobrio ◽

Guido Ori ◽

Mauro Boero ◽

Evelyne Martin

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

First Principles ◽

Transport Modes ◽

First Principles Molecular Dynamics

High pressure reactivity of propene by first principles molecular dynamics calculations

The Journal of Chemical Physics ◽

10.1063/1.1647051 ◽

2004 ◽

Vol 120 (11) ◽

pp. 5327-5333 ◽

Cited By ~ 18

Author(s):

Martina Mugnai ◽

Gianni Cardini ◽

Vincenzo Schettino

Keyword(s):

Molecular Dynamics ◽

High Pressure ◽

First Principles ◽

Pressure Reactivity ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

Thermal Conductivity of MgO Periclase from Equilibrium First Principles Molecular Dynamics

Physical Review Letters ◽

10.1103/physrevlett.103.125902 ◽

2009 ◽

Vol 103 (12) ◽

Cited By ~ 113

Author(s):

Nico de Koker

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

First Principles ◽

First Principles Molecular Dynamics

Hydrogen adsorption and etching on the Si-rich 3C-SiC(001)3×2surface: First-principles molecular dynamics calculations

Physical Review B ◽

10.1103/physrevb.79.085314 ◽

2009 ◽

Vol 79 (8) ◽

Cited By ~ 13

Author(s):

Peter Deák ◽

Bálint Aradi ◽

Jan M. Knaup ◽

Thomas Frauenheim

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Hydrogen Adsorption ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

On the occurrence of size effects in the calculation of thermal conductivity by first-principles molecular dynamics: The case of glassy GeTe4

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2018.05.014 ◽

2018 ◽

Vol 498 ◽

pp. 190-193 ◽

Cited By ~ 7

Author(s):

Evelyne Martin ◽

Pier Luca Palla ◽

Fabrizio Cleri ◽

Assil Bouzid ◽

Guido Ori ◽

...

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

First Principles ◽

Size Effects ◽

First Principles Molecular Dynamics

First-Principles Molecular-Dynamics Calculations in Precision Engineering

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.79.917 ◽

2013 ◽

Vol 79 (10) ◽

pp. 917-920

Author(s):

Kouji INAGAKI

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Precision Engineering ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum

International Journal of Molecular Sciences ◽

10.3390/ijms10104342 ◽

2009 ◽

Vol 10 (10) ◽

pp. 4342-4351 ◽

Cited By ~ 15

Author(s):

Shigeaki Ono

Keyword(s):

Molecular Dynamics ◽

Equation Of State ◽

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

Surface Science ◽

10.1016/s0039-6028(02)01776-4 ◽

2002 ◽

Vol 515 (2-3) ◽

pp. 287-295 ◽

Cited By ~ 11

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

Structure and electronic states of the Si(001)2 × 1/C surface by first-principles molecular dynamics calculations

Applied Surface Science ◽

10.1016/0169-4332(94)90136-8 ◽

1994 ◽

Vol 75 (1-4) ◽

pp. 58-63 ◽

Cited By ~ 1

Author(s):

Jun Yamauchi ◽

Masaru Tsukada

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Electronic States ◽

Molecular Dynamics Calculations ◽

First Principles Molecular Dynamics

Thermal conductivity of glassy GeTe4by first-principles molecular dynamics

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01063j ◽

2017 ◽

Vol 19 (15) ◽

pp. 9729-9732 ◽

Cited By ~ 17

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.