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.

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.

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

Facet stability of GaN during tri-halide vapor phase epitaxy: an ab initio-based approach

CrystEngComm ◽  
2021 ◽  
Vol 23 (6) ◽  
pp. 1423-1428
Author(s):  
Daichi Yosho ◽  
Yuriko Matsuo ◽  
Akira Kusaba ◽  
Pawel Kempisty ◽  
Yoshihiro Kangawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Vapor Phase ◽  
Vapor Phase Epitaxy ◽  
Crystal Shape ◽  
Surface Phase ◽  
Wulff Construction ◽  
Temperature And Pressure

An ab initio-based approach is used to study the facet stability of GaN during THVPE. The surface phase diagrams as functions of temperature and pressure are determined. Wulff construction is used to predict the crystal shape.

scholarly journals Ab Initio Surface Phase Diagrams for Coadsorption of Aromatics and Hydrogen on the Pt(111) Surface

2016 ◽  
Vol 120 (46) ◽  
pp. 26249-26258 ◽  
Author(s):  
Glen Allen Ferguson ◽  
Vassili Vorotnikov ◽  
Nicholas Wunder ◽  
Jared Clark ◽  
Kenny Gruchalla ◽  
...  
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Surface Phase

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

scholarly journals Edge-Propagation Discharge Mechanism in CFx Batteries—A First-Principles and Experimental Study

2021 ◽  
Author(s):  
Kevin Leung ◽  
Noah B. Schorr ◽  
Matthew Mayer ◽  
Timothy N. Lambert ◽  
Y. Shirley Meng ◽  
...  
Keyword(s):  
Experimental Study ◽  
First Principles ◽  
Discharge Mechanism
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