Crystal Chemistry and Physical Properties of A Quaternary Intermetallic Compound, θ-(Al0.8718Cu0.0256Si0.1026)13Fe4

被引：0

作者：

Fang, Changming ^{[1
]}

Que, Zhongping ^{[1
]}

Souissi, Maaouia ^{[1
]}

Fan, Zhongyun ^{[1
]}

机构：

[1] Brunel Univ London, Brunel Ctr Adv Solidificat Technol BCAST, Uxbridge UB8 3PH, England

来源：

METALS | 2022年 / 12卷 / 12期

基金：

英国工程与自然科学研究理事会;

关键词：

Fe-intermetallic compounds; Si-Cu co-doping; theta-Al13Fe4; quaternary Al-Fe-Cu-Si compound; structural chemistry; physical properties; first-principles calculations; AL; PHASE; IRON; ALUMINUM; AL13FE4; FE4AL13; SURFACE; FE2AL5; CORNER;

D O I：

10.3390/met12122112

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

theta-Al13Fe4 particles form as a primary Fe intermetallic compound (Fe-IMC) during the casting of commercial Al metals and alloys that inevitably contain Fe and Si as impurities. Moreover, the excellent mechanical performances of the Al-Cu alloys demand knowledge about the structural chemistry of the Fe-IMCs, including the theta-phase in the quaternary Al-Cu-Fe-Si system. Here, we investigate the stability, crystal structure, and electronic and mechanical properties of the Cu and Si co-doped theta-phase using a first-principles density-functional theory approach. The calculations reveal high stability of a quaternary theta-phase with chemical composition (Al0.8718Cu0.0256Si0.1026)(13)Fe-4 at ambient conditions. Thermodynamics and statistical analysis show a broad range of Si content in the structure at the casting temperature. The Cu and Si (co-)doping enhances the bulk modulus of the compounds. The calculated bulk modulus of the quaternary theta-phase is 129 GPa. The findings help characterize the theta-phase in the quaternary Al-Si-Fe-Cu system and understand the formation of the theta-phase and related phase transformations in the various Al alloys during casting.

引用

页数：14

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