Stability and migration of transmutation atoms (H/He) in Ti3AlC2: first principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59875-59881 ◽  
Author(s):  
Shutong Yang ◽  
Nengwen Hu ◽  
Xueqiang Gou ◽  
Canglong Wang ◽  
Xiaolu Zhu ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
And Migration ◽  
The Stability

The stability and migration behaviors of impurity H and He atoms have been investigated by using first principles calculations in Ti3AlC2.

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 Anion ordering and vacancy defects in niobium perovskite oxynitrides

2021 ◽  
Vol 2 (7) ◽  
pp. 2398-2407
Author(s):  
Joshua J. Brown ◽  
Youxiang Shao ◽  
Zhuofeng Ke ◽  
Alister J. Page
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Vacancy Defects ◽  
The Stability

First-principles calculations predict the stability and mobility of vacancy defects in niobium perovskite oxynitrides, aiding defect engineering for enhanced photocatalysis.

The stability, electronic structure, elastic and metallic properties of manganese nitrides

RSC Advances ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1620-1627 ◽  
Author(s):  
Ran Yu ◽  
Xiaoyu Chong ◽  
Yehua Jiang ◽  
Rong Zhou ◽  
Wen Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
The Stability

The phase stability, electronic structure, and elastic and metallic properties of manganese nitrides (Mn4N, Mn2N0.86, Mn3N2, and MnN) were extensively studied by first principles calculations.

First-principles study on the stability and magnetoelectric properties of multiferroic materials XTiO3 (X = Mn, Fe, Co, Ni)

2018 ◽  
Vol 32 (09) ◽  
pp. 1850105 ◽  
Author(s):  
Xing-Yuan Chen ◽  
Guo-Xia Lai ◽  
Di Gu ◽  
Wei-Ling Zhu ◽  
Tian-Shu Lai ◽  
...  
Keyword(s):  
Magnetic Property ◽  
First Principles ◽  
Phonon Dispersion ◽  
Critical Conditions ◽  
First Principles Calculations ◽  
Multiferroic Materials ◽  
Equilibrium Conditions ◽  
Magnetoelectric Properties ◽  
Strong Hybridization ◽  
The Stability

The XTiO3 (X = Mn, Fe, Co and Ni) materials with R3c structure could be grown under critical conditions based on first-principles calculations and thermodynamic stability analysis. FeTiO3 and MnTiO3 could be synthesized relatively easily under metal-rich and O-poor conditions, while NiTiO3 could be stable under Ni-rich, O-rich and Ti-poor conditions. The predicted R3c CoTiO3 under thermodynamic equilibrium conditions is suggested to be synthesized under Co-rich, O-rich and Ti-poor conditions, but the calculated phonon dispersion indicates R3c CoTiO3 becomes unstable under the dynamical conditions. The ferroelectric behavior in the XTiO3 (X = Mn, Fe, Co and Ni) system could be dominated by the Ti ion with d0 state and the strong hybridization between Ti and O, while the magnetic property is mainly caused by the contribution of 3d transition metal.

Sign in / Sign up

Export Citation Format

Share Document