Hydrogen trapping in Mg2Si and Al7FeCu2 intermetallic compounds in aluminum alloy: First-Principles calculations

Masatake Yamaguchi; Tomohito Tsuru; Ken Ichi Ebihara; Mitsuhiro Itakura; Kenji Matsuda; Kazuyuki Shimizu; Hiroyuki Toda

doi:10.2320/matertrans.MT-M2020201

Hydrogen trapping in Mg₂Si and Al₇FeCu₂ intermetallic compounds in aluminum alloy: First-Principles calculations

Masatake Yamaguchi, Tomohito Tsuru, Ken Ichi Ebihara, Mitsuhiro Itakura, Kenji Matsuda, Kazuyuki Shimizu, Hiroyuki Toda

Strength of materials

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13 Citations (Scopus)

Abstract

From first-principles calculations, we estimated the trapping energy of hydrogen atom at the interstitial site of perfect crystals of Mg₂Si and Al₇FeCu₂ intermetallic compounds in the aluminum matrix. We found that Al₇FeCu₂ trapped hydrogen atoms strongly, whereas Mg₂Si did not. The highest trapping energy in Al₇FeCu₂ is 0.56 eV/atom. We also found that the density of hydrogen trapping can be increased up to about 13 atoms/nm³ while keeping high trapping energy of about 0.40 eV/atom. We inferred that the Al₇FeCu₂ phase might remove hydrogen from the aluminum matrix, hence, preventing hydrogen embrittlement of aluminum alloy. [doi:10.2320/matertrans.MT-M2020201]

Original language	English
Pages (from-to)	1907-1911
Number of pages	5
Journal	Materials Transactions
Volume	61
Issue number	10
DOIs	https://doi.org/10.2320/matertrans.MT-M2020201
Publication status	Published - Oct 1 2020

All Science Journal Classification (ASJC) codes

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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10.2320/matertrans.MT-M2020201

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title = "Hydrogen trapping in Mg2Si and Al7FeCu2 intermetallic compounds in aluminum alloy: First-Principles calculations",

abstract = "From first-principles calculations, we estimated the trapping energy of hydrogen atom at the interstitial site of perfect crystals of Mg2Si and Al7FeCu2 intermetallic compounds in the aluminum matrix. We found that Al7FeCu2 trapped hydrogen atoms strongly, whereas Mg2Si did not. The highest trapping energy in Al7FeCu2 is 0.56 eV/atom. We also found that the density of hydrogen trapping can be increased up to about 13 atoms/nm3 while keeping high trapping energy of about 0.40 eV/atom. We inferred that the Al7FeCu2 phase might remove hydrogen from the aluminum matrix, hence, preventing hydrogen embrittlement of aluminum alloy. [doi:10.2320/matertrans.MT-M2020201]",

author = "Masatake Yamaguchi and Tomohito Tsuru and Ebihara, {Ken Ichi} and Mitsuhiro Itakura and Kenji Matsuda and Kazuyuki Shimizu and Hiroyuki Toda",

note = "Funding Information: This work was supported by the Japan Science and Technology Agency under the Collaborative Research Based on Industrial Demand {\textquoteleft}Heterogeneous Structure Control: Toward Innovative Development of Metallic Structural Materials{\textquoteright}. Publisher Copyright: {\textcopyright} 2020 The Japan Institute of Metals and Materials.",

year = "2020",

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doi = "10.2320/matertrans.MT-M2020201",

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TY - JOUR

T1 - Hydrogen trapping in Mg2Si and Al7FeCu2 intermetallic compounds in aluminum alloy

T2 - First-Principles calculations

AU - Yamaguchi, Masatake

AU - Tsuru, Tomohito

AU - Ebihara, Ken Ichi

AU - Itakura, Mitsuhiro

AU - Matsuda, Kenji

AU - Shimizu, Kazuyuki

AU - Toda, Hiroyuki

N1 - Funding Information: This work was supported by the Japan Science and Technology Agency under the Collaborative Research Based on Industrial Demand ‘Heterogeneous Structure Control: Toward Innovative Development of Metallic Structural Materials’. Publisher Copyright: © 2020 The Japan Institute of Metals and Materials.

PY - 2020/10/1

Y1 - 2020/10/1

N2 - From first-principles calculations, we estimated the trapping energy of hydrogen atom at the interstitial site of perfect crystals of Mg2Si and Al7FeCu2 intermetallic compounds in the aluminum matrix. We found that Al7FeCu2 trapped hydrogen atoms strongly, whereas Mg2Si did not. The highest trapping energy in Al7FeCu2 is 0.56 eV/atom. We also found that the density of hydrogen trapping can be increased up to about 13 atoms/nm3 while keeping high trapping energy of about 0.40 eV/atom. We inferred that the Al7FeCu2 phase might remove hydrogen from the aluminum matrix, hence, preventing hydrogen embrittlement of aluminum alloy. [doi:10.2320/matertrans.MT-M2020201]

AB - From first-principles calculations, we estimated the trapping energy of hydrogen atom at the interstitial site of perfect crystals of Mg2Si and Al7FeCu2 intermetallic compounds in the aluminum matrix. We found that Al7FeCu2 trapped hydrogen atoms strongly, whereas Mg2Si did not. The highest trapping energy in Al7FeCu2 is 0.56 eV/atom. We also found that the density of hydrogen trapping can be increased up to about 13 atoms/nm3 while keeping high trapping energy of about 0.40 eV/atom. We inferred that the Al7FeCu2 phase might remove hydrogen from the aluminum matrix, hence, preventing hydrogen embrittlement of aluminum alloy. [doi:10.2320/matertrans.MT-M2020201]

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SN - 1345-9678

VL - 61

SP - 1907

EP - 1911

JO - Materials Transactions

JF - Materials Transactions

IS - 10

ER -

Hydrogen trapping in Mg₂Si and Al₇FeCu₂ intermetallic compounds in aluminum alloy: First-Principles calculations

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