Adhesion, atomic structure, and bonding at theAl(111)/α−Al2O3(0001)interface: A first principles study

Donald J. Siegel; Louis G. Hector; James B. Adams

doi:10.1103/physrevb.65.085415

Adhesion, atomic structure, and bonding at theAl(111)/α−Al2O3(0001)interface: A first principles study

Physical Review B ◽

10.1103/physrevb.65.085415 ◽

2002 ◽

Vol 65 (8) ◽

Cited By ~ 169

Author(s):

Donald J. Siegel ◽

Louis G. Hector ◽

James B. Adams

Keyword(s):

Atomic Structure ◽

First Principles ◽

First Principles Study ◽

Structure And Bonding ◽

Α Al2o3

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First-principles study of NH3 exposed Si(001)2×1: Relation between N 1s core-level shifts and atomic structure

Applied Physics Letters ◽

10.1063/1.125815 ◽

2000 ◽

Vol 76 (5) ◽

pp. 553-555 ◽

Cited By ~ 40

Author(s):

G.-M. Rignanese ◽

Alfredo Pasquarello

Keyword(s):

Atomic Structure ◽

First Principles ◽

Core Level ◽

First Principles Study ◽

Level Shifts

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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 ◽

Cited By ~ 8

Author(s):

Guikai Zhang ◽

Xin Xiang ◽

Feilong Yang ◽

Xuexing Peng ◽

Tao Tang ◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

Α Al2o3

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 ◽

Cited By ~ 6

Author(s):

Fei Wang ◽

Wensheng Lai ◽

Rusong Li ◽

Bin He ◽

Sufen Li

Keyword(s):

Grain Boundary ◽

First Principles ◽

Hydrogen Diffusion ◽

First Principles Study ◽

Α Al2o3

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Adjusting the electronic properties and contact types of graphene/F-diamane-like C4F2 van der Waals heterostructure: a first principles study

RSC Advances ◽

10.1039/d1ra06986a ◽

2021 ◽

Vol 11 (60) ◽

pp. 37981-37987

Author(s):

Thi-Nga Do ◽

Son-Tung Nguyen ◽

Cuong Q. Nguyen

Keyword(s):

Electronic Properties ◽

Atomic Structure ◽

First Principles ◽

Van Der Waals ◽

First Principles Study ◽

Van Der Waals Heterostructure

We perform a first principles study to investigate the atomic structure, electronic properties and contact types of the graphene/F-diamane-like C4F2 heterostructure.

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Atomic structure and adhesion of the Nb(001)/α-Nb5Si3(001) interface: a first-principles study

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/22/8/085004 ◽

2010 ◽

Vol 22 (8) ◽

pp. 085004 ◽

Cited By ~ 15

Author(s):

Jia-Xiang Shang ◽

Kun Guan ◽

Fu-He Wang

Keyword(s):

Atomic Structure ◽

First Principles ◽

First Principles Study

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Atomic structure, stability and electronic properties of S(Al2CuMg)/Al interface: A first-principles study

Intermetallics ◽

10.1016/j.intermet.2017.10.014 ◽

2018 ◽

Vol 93 ◽

pp. 329-337 ◽

Cited By ~ 11

Author(s):

Xingzhi Pang ◽

Wenchao Yang ◽

Jianbing Yang ◽

Mingjun Pang ◽

Yongzhong Zhan

Keyword(s):

Electronic Properties ◽

Atomic Structure ◽

First Principles ◽

Structure Stability ◽

First Principles Study

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First-principles molecular dynamics study of glassy GeS2: Atomic structure and bonding properties

Physical Review B ◽

10.1103/physrevb.88.174201 ◽

2013 ◽

Vol 88 (17) ◽

Cited By ~ 24

Author(s):

M. Celino ◽

S. Le Roux ◽

G. Ori ◽

B. Coasne ◽

A. Bouzid ◽

...

Keyword(s):

Molecular Dynamics ◽

Atomic Structure ◽

First Principles ◽

Bonding Properties ◽

Structure And Bonding ◽

First Principles Molecular Dynamics

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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 ◽

Cited By ~ 15

Author(s):

Sandeep Nigam ◽

Chiranjib Majumder

Keyword(s):

First Principles ◽

Palladium Clusters ◽

First Principles Study ◽

Α Al2o3

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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 ◽

Α Al2o3

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