Phonon dispersion and Grüneisen parameters of zinc dicyanide and cadmium dicyanide from first principles: Origin of negative thermal expansion

2007 ◽  
Vol 76 (5) ◽  
Author(s):  
J. W. Zwanziger
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Phonon Dispersion ◽  
Negative Thermal Expansion ◽  
Grüneisen Parameters ◽  
Gruneisen Parameters

Thermal expansion tensors, Grüneisen parameters and phonon velocities of bulk MT2 (M = W and Mo; T = S and Se) from first principles calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (24) ◽  
pp. 18391-18400 ◽  
Author(s):  
Yingchun Ding ◽  
Bing Xiao
Keyword(s):  
Thermal Expansion ◽  
Thermal Properties ◽  
First Principles ◽  
Harmonic Approximation ◽  
First Principles Calculations ◽  
Grüneisen Parameters ◽  
Phonon Spectra ◽  
Gruneisen Parameters

The thermal properties of 2H-MT2 (M = W/Mo, T = S/Se) structures are calculated using the quasi-harmonic approximation based on phonon spectra.

scholarly journals First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2

ACS Omega ◽  
2018 ◽  
Vol 3 (11) ◽  
pp. 15780-15788 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim ◽  
Margaret E. Gordon ◽  
Jeffery A. Greathouse ◽  
Rémi Dingreville ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
Thermodynamic Calculations

Local Vibrational Mechanism for Negative Thermal Expansion: A Combined Neutron Scattering and First-Principles Study

2010 ◽  
Vol 122 (3) ◽  
pp. 595-598 ◽  
Author(s):  
Vanessa K. Peterson ◽  
Gordon J. Kearley ◽  
Yue Wu ◽  
Anibal Javier Ramirez-Cuesta ◽  
Ewout Kemner ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Neutron Scattering ◽  
First Principles ◽  
Negative Thermal Expansion ◽  
First Principles Study
Sign in / Sign up

Export Citation Format

Share Document