First principles simulations of Cu and Au deposition on α-Al2O3 (0001) surface

Applied Surface Science ◽

10.1016/j.apsusc.2004.05.234 ◽

2004 ◽

Vol 238 (1-4) ◽

pp. 228-232 ◽

Author(s):

Norge Cruz Hernández ◽

Javier Fdez. Sanz

Keyword(s):

First Principles ◽

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First-principles calculations of group IIA and group IV impurities in α−Al2O3

Physical Review Materials ◽

10.1103/physrevmaterials.4.073602 ◽

2020 ◽

Vol 4 (7) ◽

Author(s):

Toshihiro Futazuka ◽

Ryo Ishikawa ◽

Naoya Shibata ◽

Yuichi Ikuhara

Keyword(s):

First Principles ◽

Group Iv ◽

First Principles Calculations ◽

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Helium stability and its interaction with H in α-Al2O3: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp06496a ◽

2016 ◽

Vol 18 (3) ◽

pp. 1649-1656 ◽

Author(s):

Guikai Zhang ◽

Xin Xiang ◽

Feilong Yang ◽

Xuexing Peng ◽

Tao Tang ◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

Forms of H and He-related defects in α-Al2O3are Hei, Hi+, [Hei–H+]+, [HeAl3−–H+]2−and [HO+–Hei]+.

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Fast hydrogen diffusion along the Σ7 grain boundary of α-Al2O3: A first-principles study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2016.09.158 ◽

2016 ◽

Vol 41 (47) ◽

pp. 22214-22220 ◽

Author(s):

Fei Wang ◽

Wensheng Lai ◽

Rusong Li ◽

Bin He ◽

Sufen Li

Keyword(s):

Grain Boundary ◽

First Principles ◽

Hydrogen Diffusion ◽

First Principles Study ◽

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A hierarchical high-throughput first principles investigation on the adhesion work, interfacial energy and tensile strength of NiTi2 (100)/α-Al2O3 (0001) interfaces

Journal of Materials Research and Technology ◽

10.1016/j.jmrt.2021.08.103 ◽

2021 ◽

Vol 14 ◽

pp. 2932-2944

Author(s):

Lu Chen ◽

Yefei Li ◽

Bing Xiao ◽

Qiaoling Zheng ◽

Dawei Yi ◽

...

Keyword(s):

Tensile Strength ◽

High Throughput ◽

Interfacial Energy ◽

First Principles ◽

Α Al2o3 ◽

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Systematic First-Principles Calculations of Charge Transfer Transitions of Transition Metal Ions (Sc3+, Ti3+, V3+, Cr3+, Mn3+, Fe3+) in α-Al2O3 with Structural Optimization

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/835/1/012005 ◽

2020 ◽

Vol 835 ◽

pp. 012005

Author(s):

Shota Takemura ◽

Mega Novita ◽

Kazuyoshi Ogasawara

Keyword(s):

Charge Transfer ◽

Transition Metal ◽

Structural Optimization ◽

First Principles ◽

Transition Metal Ions ◽

First Principles Calculations ◽

Charge Transfer Transitions ◽

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Adsorption of Small Palladium Clusters on the α-Al2O3(0001) Surface: A First Principles Study

The Journal of Physical Chemistry C ◽

10.1021/jp2081512 ◽

2012 ◽

Vol 116 (4) ◽

pp. 2863-2871 ◽

Author(s):

Sandeep Nigam ◽

Chiranjib Majumder

Keyword(s):

First Principles ◽

Palladium Clusters ◽

First Principles Study ◽

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Influence of irradiation-induced point defects on the dissolution and diffusion properties of hydrogen in α-Al2O3: a first-principles study

Nuclear Fusion ◽

10.1088/1741-4326/abcf8c ◽

2020 ◽

Author(s):

Xin-Dong Pan ◽

Yu-Ping Xu ◽

Tao Lu ◽

Hai-Shan Zhou ◽

Xiaochun Li ◽

...

Keyword(s):

Point Defects ◽

First Principles ◽

First Principles Study ◽

Α Al2o3 ◽

And Diffusion ◽

Diffusion Properties

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First-principles study on hydrogen diffusion mechanism of α-Al2O3/Ti2O3 interface

Fusion Engineering and Design ◽

10.1016/j.fusengdes.2019.04.069 ◽

2019 ◽

Vol 142 ◽

pp. 40-44

Author(s):

N. Wang ◽

F. Sun ◽

Q. Zhou ◽

D.M. Liao ◽

Y.W. Yan

Keyword(s):

First Principles ◽

Hydrogen Diffusion ◽

Diffusion Mechanism ◽

First Principles Study ◽

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First principles investigation of hydrogen adsorption and dissociation on Fe doped α-Al2O3 (0001) surface

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2020.152102 ◽

2020 ◽

Vol 533 ◽

pp. 152102

Author(s):

Man Jiang ◽

Baojie Nie ◽

Zhangcan Yang ◽

Muyi Ni ◽

Zhiquan Chen

Keyword(s):

First Principles ◽

Hydrogen Adsorption ◽

Α Al2o3 ◽

Adsorption And Dissociation

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Fast hydrogen diffusion along Σ13 grain boundary of α-Al2O3 and its suppression by the dopant Cr: A first-principles study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2017.01.147 ◽

2017 ◽

Vol 42 (15) ◽

pp. 10124-10130 ◽

Author(s):

Ying Dong ◽

Fei Wang ◽

Wensheng Lai

Keyword(s):

Grain Boundary ◽

First Principles ◽

Hydrogen Diffusion ◽

First Principles Study ◽

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