Surface phase diagrams of titanium in Oxygen, Nitrogen and Hydrogen environments: A first principles analysis

2018 ◽  
Vol 677 ◽  
pp. 18-25 ◽  
Author(s):  
Sanjubala Sahoo ◽  
S. Pamir Alpay ◽  
Rainer J. Hebert
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
Surface Phase

scholarly journals Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles

2019 ◽  
Vol 21 (24) ◽  
pp. 12859-12871 ◽  
Author(s):  
Yang Li ◽  
Jie Yang ◽  
Yi-An Zhu ◽  
Zhi-Jun Sui ◽  
Xing-Gui Zhou ◽  
...  
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
Dft Study ◽  
Surface Phase ◽  
Oxygen Gas

A DFT study of surface phase diagrams of La-based perovskites in equilibrium with oxygen gas.

scholarly journals First-principles thermodynamics and experimental study of interface oxidation in Ni/Ni3Al structures

2019 ◽  
Vol 21 (33) ◽  
pp. 18316-18327
Author(s):  
Zhaowei Wang ◽  
Haiqing Pei ◽  
Jing Shang ◽  
Liangzhi Kou ◽  
Zhixun Wen ◽  
...  
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Phase Diagrams ◽  
First Principles ◽  
Oxidation Mechanism ◽  
Atomic Scale ◽  
Element Content ◽  
Surface Phase

Surface phase diagrams and element content obtained from ab initio thermodynamics and experiment reveal the atomic-scale oxidation mechanism of Ni/Ni3Al interfaces.

First-principles study of the surface phase diagrams of GaN(0001) and (000−1) under oxide vapor phase epitaxy growth conditions

2017 ◽  
Vol 254 (8) ◽  
pp. 1600706 ◽  
Author(s):  
Takahiro Kawamura ◽  
Akira Kitamoto ◽  
Mamoru Imade ◽  
Masashi Yoshimura ◽  
Yusuke Mori ◽  
...  
Keyword(s):  
Phase Diagrams ◽  
Vapor Phase ◽  
First Principles ◽  
Growth Conditions ◽  
Vapor Phase Epitaxy ◽  
Surface Phase ◽  
First Principles Study ◽  
Oxide Vapor

First-principles studies of polar perovskite KTaO3 surfaces: structural reconstruction, charge compensation, and stability diagram

2018 ◽  
Vol 20 (27) ◽  
pp. 18515-18527 ◽  
Author(s):  
Yaqin Wang ◽  
Jianli Cheng ◽  
Maziar Behtash ◽  
Wu Tang ◽  
Jian Luo ◽  
...  
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Charge Compensation ◽  
Stability Diagram ◽  
First Principles Calculations ◽  
Surface Phase ◽  
Phase Stability Diagram

First-principles calculations predict a surface phase stability diagram for the polar perovskite KTaO3.

Phase diagrams and mechanical properties of TiC-SiC solid solutions from first-principles

Calphad ◽  
2019 ◽  
Vol 66 ◽  
pp. 101643 ◽  
Author(s):  
N.R. Mediukh ◽  
V.I. Ivashchenko ◽  
P.E.A. Turchi ◽  
V.I. Shevchenko ◽  
Jerzy Leszczynski ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Phase Diagrams ◽  
Solid Solutions ◽  
First Principles
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