First-order phase transitions by first-principles free-energy calculations: The melting of Al

1998 ◽  
Vol 57 (14) ◽  
pp. 8223-8234 ◽  
Author(s):  
Gilles A. de Wijs ◽  
Georg Kresse ◽  
Michael J. Gillan
Keyword(s):  
Free Energy ◽  
Phase Transitions ◽  
First Principles ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
First Order ◽  
First Order Phase

Cusp points in surface free energy: Faceting and first-order phase transitions

Physica B+C ◽  
1984 ◽  
Vol 124 (2) ◽  
pp. 251-254 ◽  
Author(s):  
Nicolás García ◽  
Juan José Sáenz ◽  
Nicolás Cabrera
Keyword(s):  
Free Energy ◽  
Phase Transitions ◽  
Surface Free Energy ◽  
First Order ◽  
Cusp Points ◽  
First Order Phase

scholarly journals Fluctuation effects in metastable states near first-order phase transitions

2016 ◽  
Vol 30 (21) ◽  
pp. 1650149
Author(s):  
Dimo I. Uzunov
Keyword(s):  
Free Energy ◽  
Perturbation Theory ◽  
Phase Transitions ◽  
Internal Energy ◽  
Order Parameter ◽  
First Order ◽  
Pressure Concentration ◽  
Fluctuation Effects ◽  
First Order Phase ◽  
Temperature Factors

Fluctuation effects at first-order phase transitions driven by changes of other-than-temperature factors like pressure, concentration or external fields are investigated by perturbation theory. The results for the fluctuation contributions to the order parameter, the internal energy and the free energy at pre-transitional states near spinodal points of first-order phase transitions are presented to the first-nonvanishing order of the expansion parameters of the theory.

scholarly journals Defect segregation to grain boundaries in BaZrO3 from first-principles free energy calculations

2017 ◽  
Vol 5 (26) ◽  
pp. 13421-13429 ◽  
Author(s):  
Anders Lindman ◽  
Tor S. Bjørheim ◽  
Göran Wahnström
Keyword(s):  
Free Energy ◽  
Grain Boundaries ◽  
First Principles ◽  
Free Energy Calculations ◽  
Proton Conducting ◽  
Dopant Segregation ◽  
Energy Calculations

Grain boundaries determine the performance of proton-conducting BaZrO3. This contribution investigates the effects of a free energy treatment of defect and dopant segregation.

scholarly journals Phase Transitions of GUP-Corrected Charged AdS Black Hole

2018 ◽  
Vol 2018 ◽  
pp. 1-8
Author(s):  
Meng-Sen Ma ◽  
Yan-Song Liu
Keyword(s):  
Black Hole ◽  
Free Energy ◽  
Phase Transitions ◽  
Equation Of State ◽  
Thermodynamic Properties ◽  
Critical Points ◽  
Generalized Uncertainty Principle ◽  
First Order ◽  
First Order Phase ◽  
Horizon Case

We study the thermodynamic properties and critical behaviors of the topological charged black hole in AdS space under the consideration of the generalized uncertainty principle (GUP). It is found that only in the spherical horizon case there are Van der Waals-like first-order phase transitions and reentrant phase transitions. From the equation of state we find that the GUP-corrected black hole can have one, two, and three apparent critical points under different conditions. However, it is verified by the Gibbs free energy that in either case there is at most one physical critical point.

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