scholarly journals Pressure effects on electronic, anisotropic elastic and thermal properties of Ti3AC2(A Si, Ge and Sn) by ab initio calculations

2017 ◽  
Vol 7 ◽  
pp. 1055-1065 ◽  
Author(s):  
Wen Wang ◽  
Liang Sun ◽  
Yanqing Yang ◽  
Jiarui Dong ◽  
Zhongming Gu ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Pressure Effects ◽  
Anisotropic Elastic

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.

Structural, mechanical, electronic and thermal properties of the newly predicted NB2 from ab initio calculations

2017 ◽  
Vol 55 (6) ◽  
pp. 2540-2547
Author(s):  
M.A. Alam ◽  
M. Nuruzzaman ◽  
M.A.H. Shah ◽  
F. Parvin ◽  
M.A.K. Zilani
Keyword(s):  
Thermal Properties ◽  
Ab Initio Calculations ◽  
Ab Initio

scholarly journals Study of the pressure effects in TiOCl by ab initio calculations

2010 ◽  
Vol 322 (9-12) ◽  
pp. 1072-1075
Author(s):  
A. Piñeiro ◽  
V. Pardo ◽  
D. Baldomir ◽  
S. Blanco-Canosa ◽  
F. Rivadulla ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Pressure Effects

scholarly journals Elastic anisotropy and thermal properties of extended linear chain compounds MV2Ga4 (M = Sc, Zr, Hf) from ab-initio calculations

Materialia ◽  
2018 ◽  
Vol 4 ◽  
pp. 529-539 ◽  
Author(s):  
P.P. Ferreira ◽  
T.T. Dorini ◽  
F.B. Santos ◽  
A.J.S. Machado ◽  
L.T.F. Eleno
Keyword(s):  
Thermal Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Elastic Anisotropy ◽  
Linear Chain ◽  
Chain Compounds
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