Chemical bonding, thermodynamic stability and mechanical strength of Ni3Ti/α-Al2O3 interfaces by first-principles study

Scripta Materialia ◽

10.1016/j.scriptamat.2020.08.021 ◽

2021 ◽

Vol 190 ◽

pp. 57-62

Author(s):

Lu Chen ◽

Yefei Li ◽

Bing Xiao ◽

Yimin Gao ◽

Juan Wang ◽

...

Keyword(s):

Mechanical Strength ◽

Thermodynamic Stability ◽

Chemical Bonding ◽

First Principles ◽

First Principles Study ◽

Α Al2o3

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Chemical Bonding, Electronic Properties, Mechanical Strength, and Thermal Conductivity of Cement Compounds by First-Principles Study

SSRN Electronic Journal ◽

10.2139/ssrn.3854493 ◽

2021 ◽

Author(s):

Saravana Karthikeyan SKS ◽

Shameen Banu IB

Keyword(s):

Thermal Conductivity ◽

Mechanical Strength ◽

Electronic Properties ◽

Chemical Bonding ◽

First Principles ◽

First Principles Study ◽

Cement Compounds

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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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Structural, chemical bonding and optoelectronic properties of Mg doped zinc chalcogenides: A first principles study

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2014.09.016 ◽

2014 ◽

Vol 26 ◽

pp. 681-689 ◽

Cited By ~ 23

Author(s):

Naeem Ullah ◽

G. Murtaza ◽

R. Khenata ◽

Jan Rehman ◽

Haleem Ud Din ◽

...

Keyword(s):

Chemical Bonding ◽

First Principles ◽

Optoelectronic Properties ◽

First Principles Study ◽

Mg Doped

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Chemical Trends in the Thermodynamic Stability and Band Gaps of 980 Halide Double Perovskites: A High-Throughput First-Principles Study

ACS Applied Materials & Interfaces ◽

10.1021/acsami.0c03622 ◽

2020 ◽

Vol 12 (18) ◽

pp. 20680-20690 ◽

Cited By ~ 3

Author(s):

Tao Zhang ◽

Zenghua Cai ◽

Shiyou Chen

Keyword(s):

High Throughput ◽

Thermodynamic Stability ◽

First Principles ◽

Band Gaps ◽

Double Perovskites ◽

First Principles Study ◽

Chemical Trends

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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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First-Principles Study of the Thermodynamic Stability of Sodium Oxides As a Function of Temperature, Pressure and Particle Size; And Its Implications for Na−O2 Batteries

ECS Meeting Abstracts ◽

10.1149/ma2014-02/2/93 ◽

2014 ◽

Keyword(s):

Particle Size ◽

Thermodynamic Stability ◽

First Principles ◽

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 ◽

Α Al2o3

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First Principles Study on ELNES and Chemical Bonding at Metal/ceramic Interface

Materia Japan ◽

10.2320/materia.45.871 ◽

2006 ◽

Vol 45 (12) ◽

pp. 871-871

Author(s):

Teruyasu Mizoguchi ◽

Yuichi Ikuhara ◽

Takeo Sasaki ◽

Shingo Tanaka ◽

Masanori Kohyama ◽

...

Keyword(s):

Chemical Bonding ◽

First Principles ◽

First Principles Study ◽

Metal Ceramic

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