Estimates of Thermodynamic Stability of Iron–Chromium Spinels in Aqueous Solution Based on First-Principles Calculations

2007 ◽  
Vol 10 (10) ◽  
pp. C57 ◽  
Author(s):  
B. Ingham ◽  
S. C. Hendy ◽  
N. J. Laycock ◽  
M. P. Ryan
Keyword(s):  
Aqueous Solution ◽  
Thermodynamic Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Iron Chromium

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

scholarly journals First principles calculations of the thermodynamic stability of Ba, Zr, and O vacancies in BaZrO3

RSC Advances ◽  
2019 ◽  
Vol 9 (59) ◽  
pp. 34158-34165 ◽  
Author(s):  
N. Raja ◽  
D. Murali ◽  
S. V. M. Satyanarayana ◽  
M. Posselt
Keyword(s):  
Temperature Dependence ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Formation Energy ◽  
First Principles Calculations ◽  
Reservoir Conditions ◽  
Charge States ◽  
Atomic Reservoir

The temperature dependence of the free formation energy of Ba, Zr and O vacancies in BaZrO3 is investigated for all possible charge states and atomic reservoir conditions.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Thermodynamic stability of Al 11 RE 3 intermetallic compounds from first-principles calculations

2017 ◽  
Vol 131 ◽  
pp. 28-34 ◽  
Author(s):  
Shuhui Lv ◽  
Yanwei Li ◽  
Fanzhi Meng ◽  
Qian Duan ◽  
Qiang Yang ◽  
...  
Keyword(s):  
Intermetallic Compounds ◽  
Thermodynamic Stability ◽  
First Principles ◽  
First Principles Calculations
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