Thermodynamic investigation of Ti doping in MgAl2O4 based on the first-principles method

2015 ◽  
Vol 3 (34) ◽  
pp. 8970-8978 ◽  
Author(s):  
Yongseon Kim ◽  
Jaehyuk Lim ◽  
Shinhoo Kang
Keyword(s):  
Quantitative Analysis ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermodynamic Approach ◽  
Analysis Model ◽  
Thermodynamic Investigation ◽  
Ti Doping ◽  
First Principles Method

The doping form of Ti in MgAl2O4 crystals was investigated using a theoretical thermodynamic approach, and a quantitative analysis model of the thermodynamic stability and probability was constructed.

Theoretical investigation of thermodynamic stability and mobility of the intrinsic point defects in Ti3AC2 (A = Si, Al)

2015 ◽  
Vol 17 (14) ◽  
pp. 8927-8934 ◽  
Author(s):  
Jiemin Wang ◽  
Bin Liu ◽  
Jingyang Wang ◽  
Yanchun Zhou
Keyword(s):  
Theoretical Investigation ◽  
Point Defects ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Intrinsic Point Defects ◽  
And Migration ◽  
Formation Energies ◽  
First Principles Method

Interstitial configurations, formation energies, and migration paths of intrinsic point defects of Ti3AC2 (A = Si or Al) were investigated by a first-principles method.

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 The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

scholarly journals Oxygen Vacancy Induced Magnetism in Anti-Perovskite Topological Dirac Semimetal Ba3SnO

2021 ◽  
Author(s):  
Javaria Batool ◽  
Syed Muhammad Alay-e-Abbas ◽  
Gustav Johansson ◽  
Waqas Zulfiqar ◽  
Muhammad Arsam Danish ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Dirac Semimetal

The thermodynamic, structural, magnetic and electronic properties of pristine and intrinsic vacancy defect containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of...

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