Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures

2006 ◽  
Vol 139 (5) ◽  
pp. 197-200 ◽  
Author(s):  
Xiao-Feng Li ◽  
Xiang-Rong Chen ◽  
Chuan-Min Meng ◽  
Guang-Fu Ji
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
High Temperatures ◽  
Elastic Constants

Ab initio calculations of elastic constants and thermodynamic properties of γTiAl under high pressures

2010 ◽  
Vol 18 (5) ◽  
pp. 761-766 ◽  
Author(s):  
Hongzhi Fu ◽  
Zhiguo Zhao ◽  
WenFang Liu ◽  
Feng Peng ◽  
Tao Gao ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Elastic Constants ◽  
High Pressures

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

2016 ◽  
Vol 52 (9) ◽  
pp. 1820-1823 ◽  
Author(s):  
Alessandro Erba ◽  
Jefferson Maul ◽  
Bartolomeo Civalleri
Keyword(s):  
Thermal Properties ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Theoretical Framework

A multifaceted ab initio theoretical framework is presented for computing the thermal (structural, elastic, thermodynamic) properties of molecular crystals.

scholarly journals Vanadyl Binary Schiff Base Complexes Containing N2O2Coordination Sphere: Synthesis, Ab Initio Calculations and Thermodynamic Properties

2013 ◽  
Vol 57 (1) ◽  
pp. 63-72
Author(s):  
Mozaffar Asadi ◽  
Mohammad Hadi Ghatee ◽  
Susan Torabi ◽  
Khosro Mohammadi ◽  
Fatemeh Moosavi
Keyword(s):  
Schiff Base ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Schiff Base Complexes

Thermodynamic properties and lattice dynamics investigation of LuB2C: experiment and ab initio calculations

2019 ◽  
Vol 21 (44) ◽  
pp. 24684-24694 ◽  
Author(s):  
I. R. Shein ◽  
V. V. Novikov ◽  
S. V. Kuznetsov ◽  
K. V. Ponkratov ◽  
A. V. Matovnikov ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Of States ◽  
Lattice Dynamics ◽  
Phonon Dispersion ◽  
Phonon Density ◽  
Phonon Density Of States

The phonon dispersion and phonon density of states of LuB2C (Pbam) show the absence of negative phonon frequencies, i.e. this system is dynamically stable.

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