Predicting short-range order evolution in WTaCrVHf refractory high-entropy alloys

Andrew M. Alvarado; Chanho Lee; Jan S. Wróbel; Damian Sobieraj; Duc Nguyen-Manh; Jonathan D. Poplawsky; Saryu Jindal Fensin; Enrique Martinez; Osman El-Atwani

doi:10.1016/j.scriptamat.2023.115506

Predicting short-range order evolution in WTaCrVHf refractory high-entropy alloys

Andrew M. Alvarado, Chanho Lee, Jan S. Wróbel, Damian Sobieraj, Duc Nguyen-Manh, Jonathan D. Poplawsky, Saryu Jindal Fensin, Enrique Martinez, Osman El-Atwani

Materials MicroAnalysis

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10 Scopus citations

Abstract

Short-range order (SRO) in multicomponent concentrated alloys affects their mechanical response. Hence, is paramount to understand how composition modifies the chemical ordering in the system to design materials with optimal properties. We present here a methodology to predict the SRO and thermodynamic properties in chemically complex systems and apply it to the WTaCrVHf quinary alloy. We observe that the addition of Hf significantly modifies the SRO, mainly at intermediate to low temperatures, matching experimental observations.

Original language	English
Article number	115506
Journal	Scripta Materialia
Volume	233
DOIs	https://doi.org/10.1016/j.scriptamat.2023.115506
State	Published - Aug 2023

Funding

O.E.A. and A.A. acknowledge support from the Laboratory Directed Research and Development program of Los Alamos National Laboratory under the early career program project number 20210626ECR . O.E.A., A.A. and E.M. acknowledge support from the Department of Energy-Fusion Energy Science pilot program under AT2030110 . D.N.M., J.S.W. and D.S. work has been carried out within the framework of the EUROfusion Consortium, funded by the European Union via the Euratom Research and Training Programme (Grant Agreement No. 101052200 — EUROfusion ). Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union or the European Commission. Neither the European Union nor the European Commission can be held responsible for them. DNM also acknowledges funding from the RCUK Energy Programme Grant No. EP/W006839/1 . The work at WUT has been carried out as a part of an international project co-financed from the funds of the program of the Polish Minister of Science and Higher Education entitled “ PMW ” in 2019; Agreement No. 5018 / H2020-Euratom / 2019/2 . DNM and JSW would like to thank the support from high-performing computing facility MARCONI (Bologna, Italy) provided by EUROfusion . APT research was supported by the Center for Nanophase Materials Sciences (CNMS), which is a US Department of Energy, Office of Science User Facility at Oak Ridge National Laboratory.

Keywords

Atom probe tomography
First-principle calculation
Monte Carlo simulation
Refractory low-activation high entropy alloy
Short-range ordering

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10.1016/j.scriptamat.2023.115506

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title = "Predicting short-range order evolution in WTaCrVHf refractory high-entropy alloys",

abstract = "Short-range order (SRO) in multicomponent concentrated alloys affects their mechanical response. Hence, is paramount to understand how composition modifies the chemical ordering in the system to design materials with optimal properties. We present here a methodology to predict the SRO and thermodynamic properties in chemically complex systems and apply it to the WTaCrVHf quinary alloy. We observe that the addition of Hf significantly modifies the SRO, mainly at intermediate to low temperatures, matching experimental observations.",

keywords = "Atom probe tomography, First-principle calculation, Monte Carlo simulation, Refractory low-activation high entropy alloy, Short-range ordering",

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T1 - Predicting short-range order evolution in WTaCrVHf refractory high-entropy alloys

AU - Alvarado, Andrew M.

AU - Lee, Chanho

AU - Wróbel, Jan S.

AU - Sobieraj, Damian

AU - Nguyen-Manh, Duc

AU - Poplawsky, Jonathan D.

AU - Fensin, Saryu Jindal

AU - Martinez, Enrique

AU - El-Atwani, Osman

PY - 2023/8

Y1 - 2023/8

N2 - Short-range order (SRO) in multicomponent concentrated alloys affects their mechanical response. Hence, is paramount to understand how composition modifies the chemical ordering in the system to design materials with optimal properties. We present here a methodology to predict the SRO and thermodynamic properties in chemically complex systems and apply it to the WTaCrVHf quinary alloy. We observe that the addition of Hf significantly modifies the SRO, mainly at intermediate to low temperatures, matching experimental observations.

AB - Short-range order (SRO) in multicomponent concentrated alloys affects their mechanical response. Hence, is paramount to understand how composition modifies the chemical ordering in the system to design materials with optimal properties. We present here a methodology to predict the SRO and thermodynamic properties in chemically complex systems and apply it to the WTaCrVHf quinary alloy. We observe that the addition of Hf significantly modifies the SRO, mainly at intermediate to low temperatures, matching experimental observations.

KW - Atom probe tomography

KW - First-principle calculation

KW - Monte Carlo simulation

KW - Refractory low-activation high entropy alloy

KW - Short-range ordering

UR - https://www.scopus.com/pages/publications/85153479157

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DO - 10.1016/j.scriptamat.2023.115506

M3 - Article

AN - SCOPUS:85153479157

SN - 1359-6462

VL - 233

JO - Scripta Materialia

JF - Scripta Materialia

M1 - 115506

ER -

Predicting short-range order evolution in WTaCrVHf refractory high-entropy alloys

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Keywords

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