Phase stability of an high-entropy Al-Cr-Fe-Ni-V alloy with exceptional mechanical properties: First-principles and APT investigations

Xuan Liu; Gang Sha; Qinli Wu; Yaojian Liang; Jiating Huang; Ke Jin; Yunfei Xue; Benpeng Wang; Linjing Wang; Lu Wang; Fuchi Wang; Qunbo Fan; Zhenhai Xia

doi:10.1016/j.commatsci.2019.109161

Phase stability of an high-entropy Al-Cr-Fe-Ni-V alloy with exceptional mechanical properties: First-principles and APT investigations

Xuan Liu, Gang Sha, Qinli Wu, Yaojian Liang, Jiating Huang, Ke Jin, Yunfei Xue^*, Benpeng Wang, Linjing Wang, Lu Wang, Fuchi Wang, Qunbo Fan, Zhenhai Xia

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

20 Citations (Scopus)

Abstract

Al_0.5Cr_0.9FeNi_2.5V_0.2 (GS2.5) high-entropy alloys (HEAs) have been demonstrated to display an ultrahigh strength and can accommodate large plastic strains owing to their unique nanostructures with a low-misfit coherent nanostructure combining a near-equiatomic disordered face-centered-cubic (FCC) structured matrix with high-content ductile L1₂-structured nanoprecipitates. To comprehend the stability of unique nanostructure of GS2.5 HEA, the role of the principal elements in phase stability and mechanical properties were investigated by the first-principles calculations and virtual crystal approximation (VCA) methods. The stability of L1₂-structured nanophase and FCC-structured matrix were evaluated by calculating the elastic constants, Debye temperature and melting temperature. The results show that Cr is the dominate element among the principal elements that affects the stability and ductility of the L1₂-structured and FCC-structured phases. We predicted that decreasing Cr concentration could lead to a stable isotropic spinodal order-disorder nanostructure, and the prediction was validated by follow-up experiment. This work provides a method to optimize the phase structure of HEAs with near- spinodal nanostructure.

Original language	English
Article number	109161
Journal	Computational Materials Science
Volume	170
DOIs	https://doi.org/10.1016/j.commatsci.2019.109161
Publication status	Published - Dec 2019

Keywords

Atom-probe tomography
First-principles calculation
High-entropy alloy
Phase stability

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Liu, X., Sha, G., Wu, Q., Liang, Y., Huang, J., Jin, K., Xue, Y., Wang, B., Wang, L., Wang, L., Wang, F., Fan, Q., & Xia, Z. (2019). Phase stability of an high-entropy Al-Cr-Fe-Ni-V alloy with exceptional mechanical properties: First-principles and APT investigations. Computational Materials Science, 170, Article 109161. https://doi.org/10.1016/j.commatsci.2019.109161

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title = "Phase stability of an high-entropy Al-Cr-Fe-Ni-V alloy with exceptional mechanical properties: First-principles and APT investigations",

abstract = "Al0.5Cr0.9FeNi2.5V0.2 (GS2.5) high-entropy alloys (HEAs) have been demonstrated to display an ultrahigh strength and can accommodate large plastic strains owing to their unique nanostructures with a low-misfit coherent nanostructure combining a near-equiatomic disordered face-centered-cubic (FCC) structured matrix with high-content ductile L12-structured nanoprecipitates. To comprehend the stability of unique nanostructure of GS2.5 HEA, the role of the principal elements in phase stability and mechanical properties were investigated by the first-principles calculations and virtual crystal approximation (VCA) methods. The stability of L12-structured nanophase and FCC-structured matrix were evaluated by calculating the elastic constants, Debye temperature and melting temperature. The results show that Cr is the dominate element among the principal elements that affects the stability and ductility of the L12-structured and FCC-structured phases. We predicted that decreasing Cr concentration could lead to a stable isotropic spinodal order-disorder nanostructure, and the prediction was validated by follow-up experiment. This work provides a method to optimize the phase structure of HEAs with near- spinodal nanostructure.",

keywords = "Atom-probe tomography, First-principles calculation, High-entropy alloy, Phase stability",

author = "Xuan Liu and Gang Sha and Qinli Wu and Yaojian Liang and Jiating Huang and Ke Jin and Yunfei Xue and Benpeng Wang and Linjing Wang and Lu Wang and Fuchi Wang and Qunbo Fan and Zhenhai Xia",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2019",

month = dec,

doi = "10.1016/j.commatsci.2019.109161",

language = "English",

volume = "170",

journal = "Computational Materials Science",

issn = "0927-0256",

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TY - JOUR

T1 - Phase stability of an high-entropy Al-Cr-Fe-Ni-V alloy with exceptional mechanical properties

T2 - First-principles and APT investigations

AU - Liu, Xuan

AU - Sha, Gang

AU - Wu, Qinli

AU - Liang, Yaojian

AU - Huang, Jiating

AU - Jin, Ke

AU - Xue, Yunfei

AU - Wang, Benpeng

AU - Wang, Linjing

AU - Wang, Lu

AU - Wang, Fuchi

AU - Fan, Qunbo

AU - Xia, Zhenhai

PY - 2019/12

Y1 - 2019/12

N2 - Al0.5Cr0.9FeNi2.5V0.2 (GS2.5) high-entropy alloys (HEAs) have been demonstrated to display an ultrahigh strength and can accommodate large plastic strains owing to their unique nanostructures with a low-misfit coherent nanostructure combining a near-equiatomic disordered face-centered-cubic (FCC) structured matrix with high-content ductile L12-structured nanoprecipitates. To comprehend the stability of unique nanostructure of GS2.5 HEA, the role of the principal elements in phase stability and mechanical properties were investigated by the first-principles calculations and virtual crystal approximation (VCA) methods. The stability of L12-structured nanophase and FCC-structured matrix were evaluated by calculating the elastic constants, Debye temperature and melting temperature. The results show that Cr is the dominate element among the principal elements that affects the stability and ductility of the L12-structured and FCC-structured phases. We predicted that decreasing Cr concentration could lead to a stable isotropic spinodal order-disorder nanostructure, and the prediction was validated by follow-up experiment. This work provides a method to optimize the phase structure of HEAs with near- spinodal nanostructure.

AB - Al0.5Cr0.9FeNi2.5V0.2 (GS2.5) high-entropy alloys (HEAs) have been demonstrated to display an ultrahigh strength and can accommodate large plastic strains owing to their unique nanostructures with a low-misfit coherent nanostructure combining a near-equiatomic disordered face-centered-cubic (FCC) structured matrix with high-content ductile L12-structured nanoprecipitates. To comprehend the stability of unique nanostructure of GS2.5 HEA, the role of the principal elements in phase stability and mechanical properties were investigated by the first-principles calculations and virtual crystal approximation (VCA) methods. The stability of L12-structured nanophase and FCC-structured matrix were evaluated by calculating the elastic constants, Debye temperature and melting temperature. The results show that Cr is the dominate element among the principal elements that affects the stability and ductility of the L12-structured and FCC-structured phases. We predicted that decreasing Cr concentration could lead to a stable isotropic spinodal order-disorder nanostructure, and the prediction was validated by follow-up experiment. This work provides a method to optimize the phase structure of HEAs with near- spinodal nanostructure.

KW - Atom-probe tomography

KW - First-principles calculation

KW - High-entropy alloy

KW - Phase stability

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JO - Computational Materials Science

JF - Computational Materials Science

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ER -

Phase stability of an high-entropy Al-Cr-Fe-Ni-V alloy with exceptional mechanical properties: First-principles and APT investigations

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