利用有序体心立方相的四子晶格描述和密度泛函理论数据评估 Ti-Al、Ti-Fe 和 Ti-Al-Fe 系统的热力学性能

IF 1.5 4区材料科学 Q4 CHEMISTRY, PHYSICAL

Journal of Phase Equilibria and Diffusion Pub Date : 2024-06-18 DOI:10.1007/s11669-024-01124-9

Zhi Liang, Ursula Kattner, Kamal Choudharry, Francesca Tavazza, Carelyn Campbell

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引用次数: 0

摘要

利用密度函数理论（DFT）数据，通过重新评估钛-铝和钛-铁二元体系，建立了钛-铝-铁体系的热力学描述。利用现有的实验数据和 DFT 计算结果，对 Ti-Al、Ti-Fe 和 Ti-Al-Fe 体系中 BCC_B2、BCC_D03/B32、BCC_L21、逆 BCC_L21、Laves C14、D019-Ti3Al、L10-TiAl、Ti Al2、Ti3Al5、D022-TiAl3、τ2 和 τ3 的所有稳定和瞬变末端成员进行了能量定义，并达到了合理的一致性。利用三元描述成功计算了富铁角的 A2-B2-L21 转变和富钛角的 A2-B2 转变，从而设计出该体系中的富钛和富铁合金。

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Thermodynamic Assessments of Ti-Al, Ti-Fe, and Ti-Al-Fe Systems with Four-Sublattice Description of Ordered Body-Centered Cubic Phase and Density Functional Theory Data

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Thermodynamic Assessments of Ti-Al, Ti-Fe, and Ti-Al-Fe Systems with Four-Sublattice Description of Ordered Body-Centered Cubic Phase and Density Functional Theory Data

A thermodynamic description of the Ti-Al-Fe system was established with reassessed Ti-Al and Ti-Fe binary systems using density function theory (DFT) data. All stable and metastable end members of BCC_B2, BCC_D0₃/B32, BCC_L2₁, inverse BCC_L2₁, Laves C14, D0₁₉-Ti₃Al, L1₀-TiAl, Ti Al₂, Ti₃Al₅, D0₂₂-TiAl₃, τ₂ and τ₃ in the Ti-Al, Ti-Fe and Ti-Al-Fe systems were energetically defined with available experimental data and DFT calculations, reaching reasonable consistency. The ternary description was used to successfully calculate the A2-B2-L2₁ transformation in Fe-rich corner and A2-B2 transformation in Ti-rich corner, allowing the design of Ti-rich and Fe-rich alloys in this system.

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来源期刊

Journal of Phase Equilibria and Diffusion 工程技术-材料科学：综合

CiteScore

2.50

自引率

7.10%

发文量

审稿时长

1 months

期刊介绍： The most trusted journal for phase equilibria and thermodynamic research, ASM International''s Journal of Phase Equilibria and Diffusion features critical phase diagram evaluations on scientifically and industrially important alloy systems, authored by international experts. The Journal of Phase Equilibria and Diffusion is critically reviewed and contains basic and applied research results, a survey of current literature and other pertinent articles. The journal covers the significance of diagrams as well as new research techniques, equipment, data evaluation, nomenclature, presentation and other aspects of phase diagram preparation and use. Content includes information on phenomena such as kinetic control of equilibrium, coherency effects, impurity effects, and thermodynamic and crystallographic characteristics. The journal updates systems previously published in the Bulletin of Alloy Phase Diagrams as new data are discovered.