First-principles calculations of hydrogen trapping energy on incoherent interfaces of aluminum alloys

被引：7

作者：

Yamaguchi, Masatake ^{[1
,2
,3
]}

Ebihara, Ken-ichi ^{[1
]}

Tsuru, Tomoito ^{[4
]}

Itakura, Mitsuhiro ^{[5
]}

机构：

[1] Japan Atom Energy Agcy, Ctr Computat Sci & E Syst, Tokai, Ibaraki 3191195, Japan

[2] Univ Tokyo, Dept Mat Sci & Engn, 7-3-1 Hongo,Bunkyo Ku, Tokyo 1138656, Japan

[3] Kyoto Univ, Elements Strategy Initiat Struct Mat, Yoshida Honmachi,Sakyo Ku, Kyoto 6068501, Japan

[4] Japan Atom Energy Agcy, Nucl Sci & Engn Res Ctr, Tokai, Ibaraki 3191195, Japan

[5] Japan Atom Energy Agcy, Ctr Computat Sci & E Syst, 178-4 Wakashiba, Chiba 2770871, Japan

来源：

MATERIALS TRANSACTIONS | 2023年 / 64卷 / 11期

基金：

日本科学技术振兴机构;

关键词：

first-principles calculations; hydrogen trapping energy; aluminum alloys; incoherent interface; MgZn2; Mg2Si; GRAIN-BOUNDARY EMBRITTLEMENT; SEGREGATION; METALS;

D O I：

10.2320/matertrans.MT-M2023106

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We attempted to calculate the hydrogen trapping energies at the incoherent interfaces of MgZn2 precipitates and Mg2Si crystallites in aluminum alloys from first-principles calculations. Since the unit cell containing the incoherent interface does not satisfy the periodic boundary condition, resulting in a discontinuity of crystal blocks, the hydrogen trapping energy was calculated in a region far from the discontinuity (vacuum) region. We found considerable trapping energies for hydrogen atoms at the incoherent interfaces consisting of assumed atom istic arrangement. W e also conducted preliminary calculations of the reduction i n the cohesive energy by hydrogen trapping on the incoherent interfaces of Mg2Si in the aluminum matrix.

引用

页码：2553 / 2559

页数：7

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