Anharmonic Phonon Dispersion Relations, Group Velocities, and Branch-Dependent Specific Heat Capacities Measured Directly From Molecular Dynamics Simulations at Finite Temperatures

2012 ◽  
Author(s):  
Timothy S. English ◽  
Thomas W. Kenny ◽  
Justin L. Smoyer ◽  
Christopher H. Baker ◽  
Nam Q. Le ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Phonon Dispersion ◽  
Heat Capacities ◽  
Dispersion Relations ◽  
Specific Heat Capacities ◽  
Dynamics Simulations ◽  
Group Velocities ◽  
Phonon Dispersion Relations

scholarly journals Thermal Properties of Yttrium Aluminum Garnett From Molecular Dynamics Simulations

2011 ◽  
Author(s):  
Majid S. al-Dosari ◽  
D. G. Walker
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Thermal Properties ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Yttrium Aluminum Garnet ◽  
System Size ◽  
Yttrium Aluminum ◽  
Dynamics Simulations

Yttrium Aluminum Garnet (YAG, Y3Al5O12) and its varieties have applications in thermographic phosphors, lasing mediums, and thermal barriers. In this work, thermal properties of crystalline YAG where aluminum atoms are substituted with gallium atoms (Y3(Al1−xGax)5O12) are explored with molecular dynamics simulations. For YAG at 300K, the simulations gave values close to experimental values for constant-pressure specific heat, thermal expansion, and bulk thermal conductivity. For various values of x, the simulations predicted no change in thermal expansion, an increase in specific heat, and a decrease in thermal conductivity for x = 50%. Furthermore, the simulations predicted a decrease in thermal conductivity with decreasing system size.

Estimation of dispersion relations from short-duration molecular dynamics simulations

1990 ◽  
Vol 94 (15) ◽  
pp. 5720-5729 ◽  
Author(s):  
Richard. Roy ◽  
B. G. Sumpter ◽  
D. W. Noid ◽  
B. Wunderlich
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Short Duration ◽  
Dispersion Relations ◽  
Dynamics Simulations

Heat capacities from Born–Oppenheimer molecular dynamics simulations: Al27+ and Al28+

2013 ◽  
Vol 1021 ◽  
pp. 229-232 ◽  
Author(s):  
José Manuel Vásquez-Pérez ◽  
Patrizia Calaminici ◽  
Andreas M. Köster
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Heat Capacities ◽  
Dynamics Simulations

The Vibrational Properties of Ultrananocrystalline Diamond Based on Molecular dynamics Simulations

2012 ◽  
Vol 1404 ◽  
Author(s):  
Shashishekar P. Adiga ◽  
Vivekananda P. Adiga ◽  
Robert W. Carpick ◽  
Donald W. Brenner
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectra ◽  
Vibrational Properties ◽  
Ultrananocrystalline Diamond ◽  
Average Grain Size ◽  
Single Crystal Diamond ◽  
Dynamics Simulations

ABSTRACTWe investigate the vibrational properties of ultrananocrystalline diamond (UNCD) using molecular dynamics simulations. We compare the vibrational spectra of two UNCD models of average grain size 2 and 4 nm with single crystal diamond and an isolated nanodiamond (ND) particle. The vibrational spectra of the ND particle and UNCD models exhibit the effect of phonon confinement as well as undercoordinated atoms at the surface/interfaces. This is further reflected in the specific heat of UNCD models and the ND particle that showed enhancements over that of single crystal diamond. The excess specific heat in UNCD models in comparison to single crystal diamond is found to be maximum at approximately 350 K.

Influence of thermostats on the calculations of heat capacities from Born-Oppenheimer molecular dynamics simulations

2010 ◽  
Vol 110 (12) ◽  
pp. 2172-2178 ◽  
Author(s):  
Gabriel U. Gamboa ◽  
José M. Vásquez-Pérez ◽  
Patrizia Calaminici ◽  
Andreas M. Köster
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Heat Capacities ◽  
Dynamics Simulations

Calculation of specific heat of polymers using molecular dynamics simulations

Polymer ◽  
2019 ◽  
Vol 167 ◽  
pp. 176-181 ◽  
Author(s):  
Rahul Bhowmik ◽  
Sangwook Sihn ◽  
Vikas Varshney ◽  
Ajit K. Roy ◽  
Jonathan P. Vernon
Keyword(s):  
Molecular Dynamics ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Vibrational Properties and Specific Heat of Ultrananocrystalline Diamond: Molecular Dynamics Simulations

2011 ◽  
Vol 115 (44) ◽  
pp. 21691-21699 ◽  
Author(s):  
Shashishekar P. Adiga ◽  
Vivekananda P. Adiga ◽  
Robert W. Carpick ◽  
Donald W. Brenner
Keyword(s):  
Molecular Dynamics ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Vibrational Properties ◽  
Ultrananocrystalline Diamond ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document