Cargando…

First-Principles Study of Atomic Diffusion by Vacancy Defect of the L1(2)-Al(3)M (M = Sc, Zr, Er, Y) Phase

Atomic diffusion by the vacancy defect of L1(2)-Al(3)M (M = Sc, Zr, Er, Y) was investigated based on a first-principles calculation. The point defect formation energies were firstly evaluated. Then, the migration energy for different diffusion paths was obtained by the climbing-image nudged elastic...

Descripción completa

Detalles Bibliográficos
Autores principales:	Liu, Shuai, Liao, Binbin, Nie, Baohua, Fan, Touwen, Chen, Dongchu, Zhang, Jianglong, Song, Yu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10538205/ https://www.ncbi.nlm.nih.gov/pubmed/37764508 http://dx.doi.org/10.3390/molecules28186727

Ejemplares similares

First principles calculations of the thermodynamic stability of Ba, Zr, and O vacancies in BaZrO(3)
por: Raja, N., et al.
Publicado: (2019)

First-principles study on the structure and electronic properties of M(2)CS(x) (M = Sc, Ti, Y, Zr and Hf, x = 1, 2)
por: Zhu, Huaijin, et al.
Publicado: (2023)

Vacancy assisted diffusion on single‐atom surface alloys
por: Mahlberg, David, et al.
Publicado: (2020)

Very High Cycle Fatigue Behavior of a Directionally Solidified Ni-Base Superalloy DZ4
por: Nie, Baohua, et al.
Publicado: (2018)

A nitrogen-doped nanotube molecule with atom vacancy defects
por: Ikemoto, Koki, et al.
Publicado: (2020)

The role of chalcogen vacancies for atomic defect emission in MoS(2)
por: Mitterreiter, Elmar, et al.
Publicado: (2021)

The Fingerprints of Resonant Frequency for Atomic Vacancy Defect Identification in Graphene
por: Chu, Liu, et al.
Publicado: (2021)

Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO(3)
por: Alay-e-Abbas, Syed Muhammad, et al.
Publicado: (2017)

Vacancy-mediated anomalous phononic and electronic transport in defective half-Heusler ZrNiBi
por: Ren, Wuyang, et al.
Publicado: (2023)

Stone–Wales Defect and Vacancy-Assisted Enhanced Atomic Orbital Interactions Between Graphene and Ambient Gases: A First-Principles Insight
por: Kumar, Jeevesh, et al.
Publicado: (2020)

Direct Imaging of Atomic Permeation Through a Vacancy Defect in the Carbon Lattice
por: Cao, Kecheng, et al.
Publicado: (2020)

Diffusivities and Atomic Mobilities in bcc Ti-Mo-Zr Alloys
por: Bai, Weimin, et al.
Publicado: (2018)

Effect of Er on Microstructure and Corrosion Behavior of Al–Zn–Mg–Cu–Sc–Zr Aluminum Alloys
por: Xing, Qingyuan, et al.
Publicado: (2022)

Point Defects Stability, Hydrogen Diffusion, Electronic Structure, and Mechanical Properties of Defected Equiatomic γ(U,Zr) from First-Principles
por: Huang, Shasha, et al.
Publicado: (2022)

Features of Helium–Vacancy Complex Formation at the Zr/Nb Interface
por: Svyatkin, Leonid, et al.
Publicado: (2023)

First-principles study of vacancy defects at interfaces between monolayer MoS(2) and Au
por: Qiu, Xiaoqian, et al.
Publicado: (2020)

Vacancy Defects in Ga(2)O(3): First-Principles Calculations of Electronic Structure
por: Usseinov, Abay, et al.
Publicado: (2021)

Lattice Strain Due to an Atomic Vacancy
por: Li, Shidong, et al.
Publicado: (2009)

Atomic structure of titania nanosheet with vacancies
por: Ohwada, Megumi, et al.
Publicado: (2013)

Elastic Properties and Electronic Properties of M(x)N(y) (M = Ti, Zr) from First Principles Calculations
por: Ji, Yangqi, et al.
Publicado: (2018)

Stability and structural properties of vacancy-ordered and -disordered ZrC(x)
por: Davey, Theresa, et al.
Publicado: (2021)

Effect of Zr and Er Addition on the Microstructural Evolution of a Novel Al−Mg−Zn−Er−Zr Alloy during Hot Compression
por: Wu, Minbao, et al.
Publicado: (2023)

Trapping Hydrogen Atoms in Vacancies of Li(2)TiO(3) Crystal: A First-Principles Study
por: Su, Jin-Yang, et al.
Publicado: (2022)

Point defect formation in M(2)AlC (M = Zr,Cr) MAX phases and their tendency to disorder and amorphize
por: Shah, S. H., et al.
Publicado: (2017)

A first-principles study of the effect of vacancy defects on the electronic structures of greigite (Fe(3)S(4))
por: Wu, Min, et al.
Publicado: (2018)

Structure, Stability, and Kinetics of Vacancy Defects in Monolayer PtSe(2): A First-Principles Study
por: Gao, Junfeng, et al.
Publicado: (2017)

First Principles Study of Tritium Diffusion in Li(2)TiO(3) Crystal with Lithium Vacancy
por: Li, Kun, et al.
Publicado: (2018)

Self-assembly of Carbon Vacancies in Sub-stoichiometric ZrC(1−x)
por: Zhang, Yanhui, et al.
Publicado: (2015)

The tin-vacancy pair defect in silicon
por: Damgaard, S, et al.
Publicado: (1981)

Sn-vacancy defects in GaP
por: Weyer, G, et al.
Publicado: (1983)

Brillouin Scattering and First-Principles Studies of BaMO(3) (M = Ti, Zr, and Cu) Perovskites
por: Helal, Md Al, et al.
Publicado: (2022)

M. H. Fletcher, M. Sc., D. D. S., M. D.
Publicado: (1914)

Influence of Lithium Vacancy Defects on Tritium Diffusion in β-Li(2)TiO(3)
por: Goswami, Kamal N., et al.
Publicado: (2020)

Atomic scale analyses of [Image: see text]-module defects in an NiZr alloy
por: Sirindil, Abdullah, et al.
Publicado: (2018)

Probing Single Vacancies in Black Phosphorus at the Atomic Level
por: Kiraly, Brian, et al.
Publicado: (2017)

Atomic layer confined vacancies for atomic-level insights into carbon dioxide electroreduction
por: Gao, Shan, et al.
Publicado: (2017)

First-Principles Study on Mechanical and Optical Behavior of Plutonium Oxide under Typical Structural Phases and Vacancy Defects
por: Cheng, Jin-Xing, et al.
Publicado: (2022)

Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain
por: Kim, Honggyu, et al.
Publicado: (2018)

The Electronic Properties of O-Doped Pure and Sulfur Vacancy-Defect Monolayer WS(2): A First-Principles Study
por: Wang, Weidong, et al.
Publicado: (2018)

Vacancy defect engineered BiVO(4) with low-index surfaces for photocatalytic application: a first principles study
por: Zhang, Zhiyuan, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_ol12lk6sv2bd88jirn2k3e6s4f