First-principles study of tensile and shear strength of Fe-Al and α-AlFeSi intermetallic compound interfaces

被引：22

作者：

Khalid, Muhammad Zeeshan ^{[1
,2
]}

Friis, Jesper ^{[3
,4
]}

Ninive, Per Harald ^{[1
]}

Marthinsen, Knut ^{[2
]}

Strandlie, Are ^{[1
]}

机构：

[1] Norwegian Univ Sci & Technol, Dept Mfg & Civil Engn, N-2815 Gjovik, Norway

[2] Norwegian Univ Sci & Technol NTNU, Dept Mat Sci & Engn, Trondheim, Norway

[3] SINTEF Ind, Trondheim, Norway

[4] Norwegian Univ Sci & Technol, Dept Phys, Trondheim, Norway

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2021年 / 187卷

关键词：

Intermetallics; Interfacial properties; UBER; First-principles calculations; ORIENTATION RELATIONSHIPS; STEEL; ALUMINUM; DFT; MG;

D O I：

10.1016/j.commatsci.2020.110058

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles virtual tensile and shear strength calculations have been performed on the Fe2Al5//Fe4Al13 and alpha-AlFeSi//Fe4Al13 interfaces. The Fast Inertial Relaxation Engine (FIRE) algorithm is used for optimizing these complex Intermetallic Compound (IMC) interface structures. To characterize the virtual tensile strength, an extended generalized Universal Binding Energy Relation (UBER) was used to fit the energy-displacement data. The virtual tensile strength was evaluated with the Rigid Grain Shift (RGS) methodology without atomic relaxations during tensile displacement and with RGS+relaxation with atomic relaxations. All calculated values for IMC//IMC interfaces in this study are compared with pure Al//Fe and Al//IMCs [1] interfaces to identify the role of IMCs at aluminum-steel joints.

引用

页数：9

共 41 条

[1] Thermodynamic investigation of the τ4-Al-Fe-Si intermetallic ternary phase: A density-functional theory study [J].