First-principles study of the binding preferences and diffusion behaviors of solutes in vanadium alloys

First-principles study on the electronic structures and diffusion behaviors of intrinsic defects in BiOCl

Computational Materials Science ◽

10.1016/j.commatsci.2021.111088 ◽

2022 ◽

Vol 203 ◽

pp. 111088

Author(s):

Kang Xu ◽

Zhongfei Xu ◽

Liang Wang ◽

Haifeng Feng ◽

Feng Pan ◽

...

Keyword(s):

First Principles ◽

Electronic Structures ◽

Intrinsic Defects ◽

First Principles Study ◽

And Diffusion ◽

First-principles study of native point defects and diffusion behaviors of helium in zirconium carbide

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2015.06.008 ◽

2015 ◽

Vol 465 ◽

pp. 161-166 ◽

Cited By ~ 13

Author(s):

Xiaoyong Yang ◽

Yong Lu ◽

Ping Zhang

Keyword(s):

Point Defects ◽

First Principles ◽

Zirconium Carbide ◽

Native Point Defects ◽

First Principles Study ◽

And Diffusion ◽

First-principles study of hydrogen retention and diffusion behaviors in 4H-SiC

Superlattices and Microstructures ◽

10.1016/j.spmi.2018.07.008 ◽

2018 ◽

Vol 122 ◽

pp. 362-370 ◽

Cited By ~ 1

Author(s):

Xiao-Yong Yang ◽

Ziwei Wang ◽

Yong Lu ◽

Ziyi Sun ◽

Shahid Hussain ◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

Hydrogen Retention ◽

And Diffusion ◽

First-principles study of lattice dynamics and diffusion inDO3-typeFe3Si

Physical Review B ◽

10.1103/physrevb.73.174303 ◽

2006 ◽

Vol 73 (17) ◽

Cited By ~ 29

Author(s):

S. Dennler ◽

J. Hafner

Keyword(s):

First Principles ◽

Lattice Dynamics ◽

First Principles Study ◽

Formation and diffusion of intrinsic point defects in bulk and monolayer MoS 2 : first principles study

physica status solidi (b) ◽

10.1002/pssb.202100479 ◽

2021 ◽

Author(s):

Vasilii Gusakov ◽

Julia Gusakova ◽

Beng Kang Tay

Keyword(s):

Point Defects ◽

First Principles ◽

Intrinsic Point Defects ◽

First Principles Study ◽

Ionization and diffusion of metal atoms under electric field at metal/insulator interfaces; First-principles study

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2016.09.010 ◽

2017 ◽

Vol 70 ◽

pp. 78-82 ◽

Cited By ~ 2

Author(s):

Yoshihiro Asayama ◽

Masaaki Hiyama ◽

Takashi Nakayama

Keyword(s):

Electric Field ◽

First Principles ◽

Metal Insulator ◽

First Principles Study ◽

Metal Atoms ◽

Adsorption and Diffusion of Lithium and Sodium on Defective Rhenium Disulfide: A First Principles Study

ACS Applied Materials & Interfaces ◽

10.1021/acsami.7b13604 ◽

2018 ◽

Vol 10 (6) ◽

pp. 5373-5384 ◽

Cited By ~ 47

Author(s):

Sankha Mukherjee ◽

Avinav Banwait ◽

Sean Grixti ◽

Nikhil Koratkar ◽

Chandra Veer Singh

Keyword(s):

First Principles ◽

First Principles Study ◽

First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽

10.1039/c9ra00999j ◽

2019 ◽

Vol 9 (33) ◽

pp. 18823-18834

Author(s):

E. E. Hernández-Vázquez ◽

F. Munoz ◽

S. López-Moreno ◽

J. L. Morán-López

Keyword(s):

First Principles ◽

First Principles Calculations ◽

P Adsorption ◽

First Principles Study ◽

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

First-principles study of electronic and diffusion properties of intrinsic defects in 4H-SiC

Journal of Applied Physics ◽

10.1063/1.5140692 ◽

2020 ◽

Vol 127 (8) ◽

pp. 085702 ◽

Cited By ~ 4

Author(s):

Xiaolan Yan ◽

Pei Li ◽

Lei Kang ◽

Su-Huai Wei ◽

Bing Huang

Keyword(s):

First Principles ◽

Intrinsic Defects ◽

First Principles Study ◽

And Diffusion ◽

Diffusion Properties

First principles study of alkali and alkaline earth metal ions adsorption and diffusion on penta-graphene

Solid State Ionics ◽

10.1016/j.ssi.2019.115062 ◽

2019 ◽

Vol 342 ◽

pp. 115062 ◽

Cited By ~ 4

Author(s):

Hewen Wang ◽

Wenwei Luo ◽

Zhengfang Tian ◽

Chuying Ouyang

Keyword(s):

Metal Ions ◽

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

First Principles Study ◽

Alkaline Earth Metal Ions ◽