Magneto-chemical effects in the elastic properties of Co3 Al-based compounds

被引：0

作者：

Tang, Yingchun ^{[1
,2
]}

Li, Changle ^{[3
]}

Lu, Song ^{[4
]}

Li, Wei ^{[3
]}

Vitos, Levente ^{[3
,5
,6
]}

Pyczak, Florian

机构：

[1] Helmholtz Zentrum Hereon, Inst Mat Phys, Max Planck Str 1, D-21502 Geesthacht, Germany

[2] Brandenburg Tech Univ Cottbus Senftenberg, Konrad Wachsmann Allee 17, D-03046 Cottbus, Germany

[3] KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden

[4] VTT Tech Res Ctr Finland Ltd, Integrated Computat Mat Engn, Espoo 02044, Finland

[5] Uppsala Univ, Dept Phys & Astron, Div Mat Theory, Box 516, SE-75120 Uppsala, Sweden

[6] Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary

来源：

MATERIALS TODAY COMMUNICATIONS | 2024年 / 41卷

基金：

匈牙利科学研究基金会; 瑞典研究理事会;

关键词：

Co-based alloys; Elastic properties; Alloying elements; Curie temperature; Ab initio; PHASE-TRANSFORMATIONS; MECHANICAL-PROPERTIES; TA; TI; TEMPERATURE; ALLOYS; MO; APPROXIMATION; STABILITY; EXISTENCE;

D O I：

10.1016/j.mtcomm.2024.110507

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The thermodynamic and mechanical properties of the L1(2) Co3Al3 type of compounds are fundamental for understanding and designing Co-based superalloys. In these systems, both compositional and magnetic changes can occur upon service due to the elevated temperature. Here, using first-principle calculations, we study the bulk properties of three families of Co-3 Al-based compounds: Co1-xNix)(3)Al(0 <= x <= 0.5),Co-3(Al1-yWy)(0 <= y <= 1), and(Co0.5Ni0.5)(3)(Al0.5TizTa0.5-z)(0 <= z <= 0.5). The calculated lattice constants, Curie temperatures, and formation energies show good agreement with the limited available theoretical and experimental data. Our results reveal the impact of chemistry and magnetism on the elastic parameters. We find that both chemical composition and magnetic state alter the elastic parameters and the elastic anisotropy, which in turn makes the predictions based on common ductile-brittle criteria challenging. We separate the volume and chemical effects for both ferromagnetic and paramagnetic states and show that in most cases, the chemical effect gives the dominant contribution to the alloying trends in the elastic parameters. The present findings reveal the complex relationship between alloying elements and elastic parameters in the Co-3 Al- based precipitates, providing insights into their mechanical properties for engineering applications.

引用

页数：11