Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data

2020 ◽  
pp. 158020
Author(s):  
G. Surucu ◽  
H. Ozısık ◽  
E. Deligoz ◽  
I.R. Shein ◽  
A.V. Matovnikov ◽  
...  
Keyword(s):  
Low Temperature ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Calculation Data

scholarly journals Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol

2017 ◽  
Vol 19 (44) ◽  
pp. 29940-29953 ◽  
Author(s):  
Ctirad Červinka ◽  
Gregory J. O. Beran
Keyword(s):  
Electronic Structure ◽  
Low Temperature ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Electronic Structure Methods

To investigate the performance of quasi-harmonic electronic structure methods for modeling molecular crystals at finite temperatures and pressures, thermodynamic properties are calculated for the low-temperature α polymorph of crystalline methanol and their computational uncertainties are analyzed.

Ab initio calculation of mechanical and thermodynamic properties of Gd2Zr2O7 pyrochlore

2020 ◽  
Vol 243 ◽  
pp. 122565
Author(s):  
Fen Luo ◽  
Bingsheng Li ◽  
Zhicheng Guo ◽  
Yi Xie ◽  
Linyan Li ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Calculation

AB initio calculation of the thermodynamic properties of liquid alloys with the application to NiAl. A nonlocal resonant pseudopotential approach

1990 ◽  
Vol 117-118 ◽  
pp. 589-592 ◽  
Author(s):  
Yu.K. Kovneristyi ◽  
N.A. Vatolin ◽  
E.G. Gurskaya ◽  
A.I. Landa ◽  
M.V. Romankevitch ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Liquid Alloys ◽  
Pseudopotential Approach

scholarly journals Ab initio calculation of phase transitions, elastic, and thermodynamic properties of MnPd alloys

2012 ◽  
Vol 61 (24) ◽  
pp. 246201
Author(s):  
Zhang Wei ◽  
Chen Wen-Zhou ◽  
Wang Jun-Fei ◽  
Zhang Xiao-Dong ◽  
Jiang Zhen-Yi
Keyword(s):  
Phase Transitions ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Calculation
Sign in / Sign up

Export Citation Format

Share Document