First-principles phase stability calculations and estimation of finite temperature effects on pseudo-binary Mg6(PdxNi1−x) compounds

2011 ◽  
Vol 19 (4) ◽  
pp. 502-510 ◽  
Author(s):  
J.F. Fernandez ◽  
M. Widom ◽  
F. Cuevas ◽  
J.R. Ares ◽  
J. Bodega ◽  
...  
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Temperature Effects

Phase Stability of the Sigma Phase in Fe-Cr Based Alloys

1995 ◽  
Vol 408 ◽  
Author(s):  
Marcel Il. F ◽  
Sluiter. Koivan Esfurjani ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Total Energy ◽  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Sigma Phase ◽  
Complex Structure ◽  
Unit Cell ◽  
Energy Calculations ◽  
Cluster Variation ◽  
The Stability

AbstractThe FeCr sigma phase is a good example of a complex structure: it. has 30 atoms in the unit cell and 5 inequivalent lattice sites, and it belongs to the class of tetrahedrally close packed structures, also known as Frank-Kaspar structures. So far. such structures have riot been treated within a first-principles statistical thermodynamics framework. It will be shown that dtlme to advances in algorithms and hardware important features of the phase stability of complex phases can be computed. The factors which affect the stability of the sigma phase have been studied using carefully selected supercells for electronic total energy calculations. cluster variation calc:ulations in the tet.rahedron approximation were performed to evaluate the effect of partial disorder and of finite temperature. The preferred occupancy of the 5 lattice sites has been investigated and is compared with experimental determinations.

Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements

2014 ◽  
Vol 140 (3) ◽  
pp. 034107 ◽  
Author(s):  
Tod A. Pascal ◽  
Ulrike Boesenberg ◽  
Robert Kostecki ◽  
Thomas J. Richardson ◽  
Tsu-Chien Weng ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
Finite Temperature ◽  
Temperature Effects ◽  
X Ray ◽  
Lithium Compounds ◽  
X Ray Absorption

scholarly journals Finite-temperature effects on interacting bosonic one-dimensional systems in disordered lattices

2016 ◽  
Vol 93 (3) ◽  
Author(s):  
Lorenzo Gori ◽  
Thomas Barthel ◽  
Avinash Kumar ◽  
Eleonora Lucioni ◽  
Luca Tanzi ◽  
...  
Keyword(s):  
Finite Temperature ◽  
Temperature Effects ◽  
One Dimensional

scholarly journals Complete positivity, finite-temperature effects, and additivity of noise for time-local qubit dynamics

2016 ◽  
Vol 93 (5) ◽  
Author(s):  
Juho Lankinen ◽  
Henri Lyyra ◽  
Boris Sokolov ◽  
Jose Teittinen ◽  
Babak Ziaei ◽  
...  
Keyword(s):  
Finite Temperature ◽  
Temperature Effects ◽  
Complete Positivity

First-principles equation of state and phase stability of niobium pentoxide

2014 ◽  
Vol 81 ◽  
pp. 133-140 ◽  
Author(s):  
C. Valencia-Balvín ◽  
S. Pérez-Walton ◽  
G.M. Dalpian ◽  
J.M. Osorio-Guillén
Keyword(s):  
Equation Of State ◽  
Phase Stability ◽  
First Principles ◽  
Niobium Pentoxide
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