First-principles study of the effect of H on elastic properties of Al2Cu

Lili Song; Gaosheng Fu; Hongling Chen; Yanqing Su

doi:10.1016/j.matlet.2021.131191

First-principles study of the effect of H on elastic properties of Al₂Cu

Lili Song
, Gaosheng Fu
, Hongling Chen
, Yanqing Su

Fuzhou University
Ningde Vocational and Technical College
Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

First-principles calculations based on density-functional theory (DFT) are used to investigate the effect of H on the elastic properties of Al₂Cu in this study. Calculations of elastic properties revealed that H changes the mechanical properties of Al₂Cu especially in ductile and brittle characteristics, and H atomic concentration may leads to hydrogen softening and hardening, which is expected to change the properties of Al₂Cu by hydrogen treatment.

Original language	English
Article number	131191
Journal	Materials Letters
Volume	308
DOIs	https://doi.org/10.1016/j.matlet.2021.131191
State	Published - 1 Feb 2022
Externally published	Yes

Keywords

AlCu
Elastic properties
First-principles study
H

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10.1016/j.matlet.2021.131191

Cite this

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title = "First-principles study of the effect of H on elastic properties of Al2Cu",

abstract = "First-principles calculations based on density-functional theory (DFT) are used to investigate the effect of H on the elastic properties of Al2Cu in this study. Calculations of elastic properties revealed that H changes the mechanical properties of Al2Cu especially in ductile and brittle characteristics, and H atomic concentration may leads to hydrogen softening and hardening, which is expected to change the properties of Al2Cu by hydrogen treatment.",

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AU - Song, Lili

AU - Fu, Gaosheng

AU - Chen, Hongling

AU - Su, Yanqing

PY - 2022/2/1

Y1 - 2022/2/1

N2 - First-principles calculations based on density-functional theory (DFT) are used to investigate the effect of H on the elastic properties of Al2Cu in this study. Calculations of elastic properties revealed that H changes the mechanical properties of Al2Cu especially in ductile and brittle characteristics, and H atomic concentration may leads to hydrogen softening and hardening, which is expected to change the properties of Al2Cu by hydrogen treatment.

AB - First-principles calculations based on density-functional theory (DFT) are used to investigate the effect of H on the elastic properties of Al2Cu in this study. Calculations of elastic properties revealed that H changes the mechanical properties of Al2Cu especially in ductile and brittle characteristics, and H atomic concentration may leads to hydrogen softening and hardening, which is expected to change the properties of Al2Cu by hydrogen treatment.

KW - AlCu

KW - Elastic properties

KW - First-principles study

KW - H

UR - https://www.scopus.com/pages/publications/85119903237

U2 - 10.1016/j.matlet.2021.131191

DO - 10.1016/j.matlet.2021.131191

M3 - 文章

AN - SCOPUS:85119903237

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VL - 308

JO - Materials Letters

JF - Materials Letters

M1 - 131191

ER -

First-principles study of the effect of H on elastic properties of Al₂Cu

Abstract

Keywords

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