Investigation on tensile properties and failure mechanism of Al(111)/Al3Ti(112) interface using the first-principles method

Vacuum ◽

10.1016/j.vacuum.2021.110784 ◽

2021 ◽

pp. 110784

Author(s):

Xin Pei ◽

Meini Yuan ◽

Fangzhou Han ◽

Zeyuan Wei ◽

Jian Ma ◽

...

Keyword(s):

Tensile Properties ◽

Failure Mechanism ◽

First Principles ◽

First Principles Method

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First-Principles Study on the Tensile Properties and Failure Mechanism of the CoSb3/Ti Interface

Journal of Electronic Materials ◽

10.1007/s11664-017-5930-x ◽

2017 ◽

Vol 47 (6) ◽

pp. 3210-3217 ◽

Author(s):

Wuchang She ◽

Qiwen Liu ◽

Hai Mei ◽

Pengcheng Zhai ◽

Jun Li ◽

...

Keyword(s):

Tensile Properties ◽

Failure Mechanism ◽

First Principles ◽

First Principles Study

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Bias-dependent diffusion of a H2O molecule on metal surfaces by the first-principles method under the grand-canonical ensemble

Physical Review Materials ◽

10.1103/physrevmaterials.5.065001 ◽

2021 ◽

Vol 5 (6) ◽

Author(s):

Satoshi Hagiwara ◽

Chunping Hu ◽

Satomichi Nishihara ◽

Minoru Otani

Keyword(s):

First Principles ◽

Metal Surfaces ◽

Canonical Ensemble ◽

Grand Canonical Ensemble ◽

Grand Canonical ◽

First Principles Method

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Influence of Se doping on recently synthesized NaInS2-xSex solid solutions for potential thermo-mechanical applications studied via first-principles method

Materials Today Communications ◽

10.1016/j.mtcomm.2020.101988 ◽

2020 ◽

pp. 101988

Author(s):

M.M. Hossain ◽

M.A. Ali ◽

M.M. Uddin ◽

M.A. Hossain ◽

M. Rasadujjaman ◽

...

Keyword(s):

Solid Solutions ◽

First Principles ◽

Se Doping ◽

First Principles Method

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Effects of Co and Co + Mo additions on tensile properties of tungsten heavy alloys: first-principles study and experimental investigations

Powder Metallurgy ◽

10.1080/00325899.2021.1959694 ◽

2021 ◽

pp. 1-8

Author(s):

Ashutosh Panchal ◽

Ashish Pathak ◽

K. Venugopal Reddy ◽

P. A. Azeem ◽

T. K. Nandy ◽

...

Keyword(s):

Tensile Properties ◽

First Principles ◽

Experimental Investigations ◽

First Principles Study ◽

Heavy Alloys ◽

Tungsten Heavy Alloys ◽

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Effect of C and H contamination on the MgO surface properties studied using the first-principles method

Journal of Information Display ◽

10.1080/15980316.2013.830651 ◽

2013 ◽

Vol 14 (3) ◽

pp. 97-102

Author(s):

Jong Wan Lee

Keyword(s):

Surface Properties ◽

First Principles ◽

Mgo Surface ◽

First Principles Method

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Tensile Properties and Failure Mechanism of a New 3D Nonorthogonal Woven Composite Material

Applied Composite Materials ◽

10.1007/s10443-016-9503-6 ◽

2016 ◽

Vol 23 (6) ◽

pp. 1117-1135 ◽

Author(s):

Yu Wang ◽

Jin Sun ◽

Deng’an Cai ◽

Guangming Zhou

Keyword(s):

Composite Material ◽

Tensile Properties ◽

Failure Mechanism ◽

Woven Composite

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High catalytic activity for CO oxidation on single Fe atom stabilized in graphene vacancies

RSC Advances ◽

10.1039/c6ra14476d ◽

2016 ◽

Vol 6 (96) ◽

pp. 93985-93996 ◽

Author(s):

Yanan Tang ◽

Jincheng Zhou ◽

Zigang Shen ◽

Weiguang Chen ◽

Chenggang Li ◽

...

Keyword(s):

Catalytic Activity ◽

Co Oxidation ◽

First Principles ◽

High Catalytic Activity ◽

First Principles Method

The geometric, electronic and catalytic characters of Fe atom embedded graphene (including monovacancy and divacancy) are investigated using the first-principles method, which gives a reference on designing graphene-based catalysts for CO oxidation.

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First-Principles Method of Propagation of Tightly Bound Excitons: Verifying the Exciton Band Structure of LiF with Inelastic x-Ray Scattering

Physical Review Letters ◽

10.1103/physrevlett.111.157401 ◽

2013 ◽

Vol 111 (15) ◽

Author(s):

Chi-Cheng Lee ◽

Xiaoqian M. Chen ◽

Yu Gan ◽

Chen-Lin Yeh ◽

H. C. Hsueh ◽

...

Keyword(s):

Band Structure ◽

First Principles ◽

Exciton Band ◽

X Ray ◽

X Ray Scattering ◽

First Principles Method ◽

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Size-independent neural networks based first-principles method for accurate prediction of heat of formation of fuels

The Journal of Chemical Physics ◽

10.1063/1.5024442 ◽

2018 ◽

Vol 148 (24) ◽

pp. 241738 ◽

Author(s):

GuanYa Yang ◽

Jiang Wu ◽

ShuGuang Chen ◽

WeiJun Zhou ◽

Jian Sun ◽

...

Keyword(s):

Neural Networks ◽

First Principles ◽

Heat Of Formation ◽

Accurate Prediction ◽

First Principles Method

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Investigation of the Electronic Structures and Optical Properties of Zinc-Blende ZnS Doped with Transition Metals From a First-Principles Method

physica status solidi (b) ◽

10.1002/pssb.201800106 ◽

2018 ◽

Vol 255 (9) ◽

pp. 1800106

Author(s):

Xuefeng Lu ◽

Qingfeng Lei ◽

Xu Gao ◽

Junqiang Ren ◽

Xin Guo ◽

...

Keyword(s):

Optical Properties ◽

Transition Metals ◽

First Principles ◽

Electronic Structures ◽

Zinc Blende ◽

First Principles Method

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