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

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.

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 Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation

2015 ◽  
Vol 17 (27) ◽  
pp. 18146-18151 ◽  
Author(s):  
Hom Sharma ◽  
Vinit Sharma ◽  
Tran Doan Huan
Keyword(s):  
Ab Initio ◽  
Evolutionary Algorithm ◽  
Phase Diagrams ◽  
Temperature Phase

New phases of PtSO4 and PdSO4 are identified and their pressure–temperature phase diagrams are constructed using ab initio calculations.

scholarly journals The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

2017 ◽  
Vol 45 (4) ◽  
pp. 311-322 ◽  
Author(s):  
Clément Jakymiw ◽  
Lidunka Vočadlo ◽  
David P. Dobson ◽  
Edward Bailey ◽  
Andrew R. Thomson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Simulations

Ab initio phase diagrams of Hf–O, Zr–O and Y–O: a comparative study

2019 ◽  
Vol 213 ◽  
pp. 321-337 ◽  
Author(s):  
Konstantin Z. Rushchanskii ◽  
Stefan Blügel ◽  
Marjana Ležaić
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Phase Diagrams ◽  
Resistive Switching ◽  
Binary Oxides ◽  
Host Materials ◽  
Evolutionary Simulations ◽  
Switching Devices

We present phase diagrams of binary oxides, Hf–O, Zr–O and Y–O, obtained by ab initio evolutionary simulations, in order to explore possible metastable crystalline suboxide structures which could be quenched during the electroforming processes within the conductive filaments in stoichiometric HfO2, ZrO2 and Y2O3 host materials, in resistive switching devices.

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.

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