Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

作者: Damian Sobieraj , Jan S. Wróbel , Tomasz Rygier , Krzysztof J. Kurzydłowski , Osman El Atwani

DOI: 10.1039/D0CP03764H

关键词: Configuration entropyAlloyTransition temperatureHigh entropy alloysThermodynamicsPhase (matter)Cluster expansionSolid solutionQuinaryMaterials science

摘要: The development of high-entropy alloys (HEAs) focuses on exploring compositional regions in multi-component systems with all alloy elements equal or near-equal atomic concentrations. Initially it was based the main idea that high mixing configurational entropy contributions to free energy could promote formation a single solid solution phase. By using ab-initio Cluster Expansion (CE) Hamiltonian model constructed for quinary bcc Cr-Ta-Ti-V-W system combination Monte Carlo (MC) simulations, we show phase stability and chemical short-range order (SRO) equiatomic five sub-quaternary systems, as well their derivative alloys, can dramatically change order-disorder transition temperatures (ODTT) function compositions. In particular, has been found, quaternary Ta-Ti-V-W Cr-Ta-Ti-W had lowest temperature (500 K) among analysed investigated strongest ordering observed between Cr V, which led conclusion decreasing concentration either V might be beneficial terms ODTT. It also predicts increasing Ti significantly decreases Our analysis SRO composition allows understand microstructure evolution HEAs excellent agreement available experimental observations. Importantly, our calculations predict origin precipitates formed by Cr- V-rich Cr-Ta-V-W is driven thermodynamics. modelling results are an observation segregation W0.38Ta0.36Cr0.15V0.11 turns shows exceptional radiation resistance.

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