Pressure effect of structural and vibrational properties of solid pentaerythritol by molecular dynamics simulations

2012 ◽  
Vol 407 (19) ◽  
pp. 3996-4000 ◽  
Author(s):  
Lai-Yu Lu ◽  
Xiao-Lin Zhou ◽  
Xiang-Rong Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pressure Effect ◽  
Vibrational Properties ◽  
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.

scholarly journals Localized electronic and vibrational states in amorphous diamond

2021 ◽  
Vol 23 (8) ◽  
pp. 4835-4840
Author(s):  
Rong Cheng ◽  
Wen-Cai Lu ◽  
K. M. Ho ◽  
C. Z. Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Tight Binding ◽  
Vibrational Properties ◽  
Vibrational States ◽  
Liquid Carbon ◽  
Amorphous Sample ◽  
Dynamics Simulations

Amorphous diamond structures with more than 97% of sp3 bonding fraction are generated by quenching liquid carbon using tight-binding molecular-dynamics simulations. The electronic and vibrational properties of the amorphous sample are investigated.

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