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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrFeCoNi by Materials Project

CrFeCoNi is beta-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four Fe, four Co, and four Ni atoms to form CrFe4Co4Ni4 cuboctahedra that share corners with two equivalent CrFe4Co4Ni4 cuboctahedra, corners with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with twelve NiCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent NiCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent CoCr4Fe2Co2Ni4 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.47–2.56 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.51–2.53 Å. In the second Cr site, Cr is bonded to four Fe, four Co, and four Ni atoms to form CrFe4Co4Ni4 cuboctahedra that share corners with two equivalent CrFe4Co4Ni4 cuboctahedra, corners with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with twelve CoCr4Fe4Co2Ni2 cuboctahedra, edges with two equivalent CoCr4Fe2Co2Ni4 cuboctahedra, edges with four equivalent NiCr4Fe2Co4Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. There are a spread of Cr–Fe bond distances ranging from 2.48–2.58 Å. There are a spread of Cr–Co bond distances ranging from 2.48–2.56 Å. All Cr–Ni bond lengths are 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four Cr, two equivalent Fe, four Co, and two equivalent Ni atoms to form FeCr4Fe2Co4Ni2 cuboctahedra that share corners with two equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with twelve CoCr4Fe4Co2Ni2 cuboctahedra, edges with two equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent CoCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with eight NiCr4Fe2Co4Ni2 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.51 Å) and two longer (2.53 Å) Fe–Co bond lengths. Both Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to four Cr, two equivalent Fe, two equivalent Co, and four Ni atoms to form FeCr4Fe2Co2Ni4 cuboctahedra that share corners with two equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with twelve NiCr4Fe2Co4Ni2 cuboctahedra, edges with two equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with two equivalent NiCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, edges with eight CoCr4Fe4Co2Ni2 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. Both Fe–Co bond lengths are 2.47 Å. There are a spread of Fe–Ni bond distances ranging from 2.51–2.53 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Cr, four Fe, two equivalent Co, and two equivalent Ni atoms to form CoCr4Fe4Co2Ni2 cuboctahedra that share corners with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, corners with six CoCr4Fe4Co2Ni2 cuboctahedra, corners with eight equivalent CrFe4Co4Ni4 cuboctahedra, edges with four CoCr4Fe4Co2Ni2 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, edges with eight NiCr4Fe2Co4Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.54 Å) Co–Co bond lengths. Both Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded to four Cr, two equivalent Fe, two equivalent Co, and four Ni atoms to form CoCr4Fe2Co2Ni4 cuboctahedra that share corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with six CoCr4Fe4Co2Ni2 cuboctahedra, corners with eight equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with four CoCr4Fe4Co2Ni2 cuboctahedra, edges with four equivalent NiCr4Fe4Co2Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four CoCr4Fe4Co2Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six NiCr4Fe2Co4Ni2 cuboctahedra. All Co–Ni bond lengths are 2.47 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four Cr, two equivalent Fe, four Co, and two equivalent Ni atoms to form NiCr4Fe2Co4Ni2 cuboctahedra that share corners with four equivalent CrFe4Co4Ni4 cuboctahedra, corners with six NiCr4Fe2Co4Ni2 cuboctahedra, corners with eight equivalent FeCr4Fe2Co2Ni4 cuboctahedra, edges with four equivalent FeCr4Fe2Co4Ni2 cuboctahedra, edges with four equivalent CoCr4Fe4Co2Ni2 cuboctahedra, edges with four NiCr4Fe2Co4Ni2 cuboctahedra, edges with six CrFe4Co4Ni4 cuboctahedra, faces with four CrFe4Co4Ni4 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six FeCr4Fe2Co4Ni2 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.54 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Cr, four Fe, two equivalent Co, and two equivalent Ni atoms to form distorted NiCr4Fe4Co2Ni2 cuboctahedra that share corners with four equivalent FeCr4Fe2Co2Ni4 cuboctahedra, corners with six NiCr4Fe2Co4Ni2 cuboctahedra, corners with eight equivalent CrFe4Co4Ni4 cuboctahedra, edges with four NiCr4Fe2Co4Ni2 cuboctahedra, edges with six FeCr4Fe2Co4Ni2 cuboctahedra, edges with eight CoCr4Fe4Co2Ni2 cuboctahedra, faces with four FeCr4Fe2Co4Ni2 cuboctahedra, faces with four NiCr4Fe2Co4Ni2 cuboctahedra, faces with six CrFe4Co4Ni4 cuboctahedra, and faces with six CoCr4Fe4Co2Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrFeCoNi by Materials Project

CrFeCoNi is beta-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cr sites. In the first Cr site, Cr is bonded to two Cr, two Fe, seven Co, and one Ni atom to form CrCr2Fe2Co7Ni cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe2Co5Ni4 cuboctahedra, corners with six CrCr3Fe3Co3Ni3 cuboctahedra, edges with four CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr6FeCoNi4 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, edges with seven NiCr3Fe3Co2Ni4 cuboctahedra, faces with three FeCr3FeCo4Ni4 cuboctahedra, faces with three NiCr5Fe3Co3Ni cuboctahedra, faces with four CrCr3Fe4Co2Ni3 cuboctahedra, and faces with eight CoCr6FeCo4Ni cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Cr–Cr bond lengths. There are one shorter (2.45 Å) and one longer (2.51 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.46–2.52 Å. The Cr–Ni bond length is 2.49 Å. In the second Cr site, Cr is bonded to three Cr, three Fe, three Co, and three Ni atoms to form distorted CrCr3Fe3Co3Ni3 cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe2Co5Ni4 cuboctahedra, corners with six CrCr2Fe2Co7Ni cuboctahedra, edges with five FeCr3FeCo4Ni4 cuboctahedra, edges with six CrCr3Fe4Co2Ni3 cuboctahedra, edges with six NiCr4Fe2Co3Ni3 cuboctahedra, edges with seven CoCr3Fe5Co4 cuboctahedra, faces with four FeCr4Fe4Co4 cuboctahedra, faces with four CoCr6FeCo4Ni cuboctahedra, faces with five CrCrFe2Co5Ni4 cuboctahedra, and faces with five NiCr5Fe3Co3Ni cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.43–2.56 Å. There are a spread of Cr–Fe bond distances ranging from 2.42–2.50 Å. There are a spread of Cr–Co bond distances ranging from 2.46–2.51 Å. There are a spread of Cr–Ni bond distances ranging from 2.52–2.57 Å. In the third Cr site, Cr is bonded to three Cr, four Fe, two Co, and three Ni atoms to form CrCr3Fe4Co2Ni3 cuboctahedra that share corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with two equivalent NiCr3Fe3Co4Ni2 cuboctahedra, corners with four CrCrFe2Co5Ni4 cuboctahedra, corners with four FeCr4Fe4Co4 cuboctahedra, edges with four NiCr2Fe6Co2Ni2 cuboctahedra, edges with five FeCr4Fe3Co4Ni cuboctahedra, edges with six CrCr3Fe3Co3Ni3 cuboctahedra, edges with nine CoCr6FeCo4Ni cuboctahedra, faces with four CrCr2Fe2Co7Ni cuboctahedra, faces with four CoCr3Fe5Co4 cuboctahedra, faces with five FeCr3FeCo4Ni4 cuboctahedra, and faces with five NiCr5Fe3Co3Ni cuboctahedra. There are one shorter (2.49 Å) and one longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.47–2.51 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.48–2.50 Å. In the fourth Cr site, Cr is bonded to four Cr, three Fe, two Co, and three Ni atoms to form CrCr4Fe3Co2Ni3 cuboctahedra that share corners with two equivalent CoCr2Fe6Co3Ni cuboctahedra, corners with four FeCrFe4Co3Ni4 cuboctahedra, corners with six CrCr2Fe2Co7Ni cuboctahedra, edges with five CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr6FeCo4Ni cuboctahedra, edges with six NiCr5Fe3Co3Ni cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with three FeCr5Fe3CoNi3 cuboctahedra, faces with four CoCr6FeCoNi4 cuboctahedra, faces with five CrCr3Fe4Co2Ni3 cuboctahedra, and faces with six NiCr4Fe2Co3Ni3 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.47 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.48–2.54 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.49–2.55 Å. In the fifth Cr site, Cr is bonded to one Cr, two Fe, five Co, and four Ni atoms to form distorted CrCrFe2Co5Ni4 cuboctahedra that share corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with two equivalent NiCr2Fe3Co2Ni5 cuboctahedra, corners with four CrCr3Fe4Co2Ni3 cuboctahedra, corners with four FeCr4Fe4Co4 cuboctahedra, edges with four CoCr6FeCo4Ni cuboctahedra, edges with six NiCr2FeCo5Ni4 cuboctahedra, edges with seven CrCr2Fe2Co7Ni cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, faces with two CrCr3Fe3Co3Ni3 cuboctahedra, faces with four FeCr3FeCo4Ni4 cuboctahedra, faces with six CoCr2Fe6Co3Ni cuboctahedra, and faces with six NiCr5Fe3Co3Ni cuboctahedra. There are one shorter (2.49 Å) and one longer (2.52 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.46–2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.52 Å. In the sixth Cr site, Cr is bonded to three Cr, one Fe, six Co, and two Ni atoms to form CrCr3FeCo6Ni2 cuboctahedra that share corners with two equivalent FeCr4Fe4Co4 cuboctahedra, corners with two equivalent CoCr3Fe3CoNi5 cuboctahedra, corners with four CrCr3Fe4Co2Ni3 cuboctahedra, corners with four NiCr3Fe3Co4Ni2 cuboctahedra, edges with five CrCr3Fe3Co3Ni3 cuboctahedra, edges with five CoCr3Fe5Co4 cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, edges with seven NiCr5Fe3Co3Ni cuboctahedra, faces with two FeCr4Fe3Co4Ni cuboctahedra, faces with three NiCr2Fe3Co3Ni4 cuboctahedra, faces with five CrCr2Fe2Co7Ni cuboctahedra, and faces with eight CoCr6FeCo4Ni cuboctahedra. The Cr–Cr bond length is 2.50 Å. The Cr–Fe bond length is 2.51 Å. There are a spread of Cr–Co bond distances ranging from 2.47–2.52 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Cr–Ni bond lengths. In the seventh Cr site, Cr is bonded to one Cr, three Fe, four Co, and four Ni atoms to form CrCrFe3Co4Ni4 cuboctahedra that share corners with two equivalent CrCr2Fe6Co2Ni2 cuboctahedra, corners with two equivalent FeCr3FeCo4Ni4 cuboctahedra, corners with two equivalent NiCr2Fe6Co2Ni2 cuboctahedra, corners with six CoCr2Fe4Co2Ni4 cuboctahedra, edges with five CoCr2Fe6Co3Ni cuboctahedra, edges with six CrCr2Fe2Co7Ni cuboctahedra, edges with six NiCr5Fe3Co3Ni cuboctahedra, edges with seven FeCr4Fe3Co4Ni cuboctahedra, a faceface with one CrCr3Fe3Co3Ni3 cuboctahedra, faces with four FeCr4Fe4Co4 cuboctahedra, faces with six CoCr6FeCo4Ni cuboctahedra, and faces with seven NiCr3Fe3Co2Ni4 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.56 Å) Cr–Fe bond lengths. There are a spread of Cr–Co bond distances ranging from 2.49–2.51 Å. There are three shorter (2.51 Å) and one longer (2.52 Å) Cr–Ni bond lengths. In the eighth Cr site, Cr is bonded to three Cr, one Fe, three Co, and five Ni atoms to form distorted CrCr3FeCo3Ni5 cuboctahedra that share corners with six CrCr2Fe2Co7Ni cuboctahedra, corners with six FeCrFe2Co5Ni4 cuboctahedra, edges with five CrCr3Fe4Co2Ni3 cuboctahedra, edges with five FeCr5Fe3CoNi3 cuboctahedra, edges with seven CoCr6FeCo4Ni cuboctahedra, edges with seven NiCr5Fe3Co3Ni cuboctahedra, faces with two FeCr2Fe2Co3Ni5 cuboctahedra, faces with four CrCr3Fe4CoNi4 cuboctahedra, faces with five CoCr2Fe4Co2Ni4 cuboctahedra, and faces with seven NiCr3Fe3Co2Ni4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.45–2.56 Å. The Cr–Fe bond length is 2.57 Å. There are a spread of Cr–Co bond distances ranging from 2.43–2.49 Å. There are a spread of Cr–Ni bond distances ranging from 2.48–2.56 Å. In the ninth Cr site, Cr is bonded to three Cr, four Fe, one Co, and four Ni atoms to form distorted CrCr3Fe4CoNi4 cuboctahedra that share corners with two equivalent FeCr5Fe3CoNi3 cuboctahedra, corners with four CoCr3Fe5Co4 cuboctahedra, corners with six NiCr2Fe6Co3Ni cuboctahedra, edges with five CoCr6FeCo4Ni cuboctahedra, edges with five NiCr3Fe3Co2Ni4 cuboctahedra, edges with seven CrCr3Fe3Co3Ni3 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with four CrCr3FeCo3Ni5 cuboctahedra, faces with four CoCr2Fe4Co2Ni4 cuboctahedra, faces with five FeCr3FeCo4Ni4 cuboctahedra, and faces with five NiCr4Fe2Co3Ni3 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.61 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.46–2.51 Å. The Cr–Co bond length is 2.45 Å. There are a spread of Cr–Ni bond distances ranging from 2.46–2.54 Å. In the tenth Cr site, Cr is bonded to two Cr, five Fe, one Co, and four Ni atoms to form distorted CrCr2Fe5CoNi4 cuboctahedra that share corners with two equivalent CoCr2FeCo3Ni6 cuboctahedra, corners with four NiCr5Fe3Co3Ni cuboctahedra, corners with six FeCr3FeCo4Ni4 cuboctahedra, edges with four FeCr5Fe3CoNi3 cuboctahedra, edges with six CrCr3Fe4Co2Ni3 cuboctahedra, edges with seven CoCr2Fe6Co3Ni cuboctahedra, edges with seven NiCr3Fe3Co2Ni4 cuboctahedra, faces with two CoCr2Fe4Co4Ni2 cuboctahedra, faces with three CrCr3Fe4Co2Ni3 cuboctahedra, faces with five NiCr2Fe6Co2Ni2 cuboctahedra, and faces with eight FeCr4Fe3Ni5 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.58 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.49–2.51 Å. The Cr–Co bond length is 2.50 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.52 Å. In the eleventh Cr site, Cr is bonded to five Cr, one Fe, four Co, and two Ni atoms to form distorted CrCr5FeCo4Ni2 cuboctahedra that share corners with two equivalent CrCr5Fe4Ni3 cuboctahedra, corners with two equivalent FeCr2Fe4Co3Ni3 cuboctahedra, corners with four CoCr2Fe3Co4Ni3 cuboctahedra, corners with four NiCr3Fe3Co2Ni4 cuboctahedra, edges with four CoCr3Fe5Co4 cuboctahedra, edges with five CrCr2Fe2Co7Ni cuboctahedra, edges with seven FeCr5Fe3CoNi3 cuboctahedra, edges with eight NiCr5Fe3Co3Ni cuboctahedra, faces with three FeCr4Fe4Co4 cuboctahedra, faces with three NiCr3Fe3Co4Ni2 cuboctahedra, faces with five CoCr6FeCo4Ni cuboctahedra, and faces with seven CrCr3Fe3Co3Ni3 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. The Cr–Fe bond length is 2.52 Å. There are a spread of Cr–Co bond distances ranging from 2.42–2.51 Å. There are one shorter (2.47 Å) and one longer (2.50 Å) Cr–Ni bond lengths. In the twelfth Cr site, Cr is bonded to three Cr, four Fe, two Co, and three Ni atoms to form distorted CrCr3Fe4Co2Ni3 cuboctahedra that share corners with two equivalent CrCr3Fe5Co3Ni cuboctahedra, corners with two equivalent FeCr2Fe2Co3Ni5 cuboctahedra, corners with four CoCr2Fe4Co2Ni4 cuboctahedra, corners with four NiCr3Fe2Co4Ni3 cuboctahedra, edges with five CrCrFe2Co5Ni4 cuboctahedra, edges with six CoCr3Fe5Co4 cuboctahedra, edges with six NiCr3Fe3Co2Ni4 cuboctahedra, edges with seven FeCr4Fe4Co4 cuboctahedra, faces with two CoCr4Fe3Co2Ni3 cuboctahedra, faces with three NiCr5Fe3Co3Ni cuboctahedra, faces with six CrCr2Fe2Co7Ni cuboctahedra, and faces with seven FeCrFe4Co3Ni4 cuboctahedra. The Cr–Cr bond length is 2.55 Å. There are a spread of Cr–Fe bond distances ranging from 2.45–2.52 Å. There are one shorter (2.44 Å) and one longer (2.46 Å) Cr–Co bond lengths. There are a spread of Cr–Ni bond distances ranging from 2.43–2.57 Å. In the thirteenth Cr site, Cr is bonded to three Cr, five Fe, three Co, and one Ni atom to form distorted CrCr3Fe5Co3Ni cuboctahedra that share corners with two equivalent CrCr3Fe4Co2Ni3 cuboctahedra, corners with four CoCr2Fe4Co2Ni4 cuboctahedra, corners with six NiCr2FeCo5Ni4 cuboctahedra, edges with five CrCr3Fe4Co2Ni3 cuboctahedra, edges with five FeCr5Fe3CoNi3 cuboctahedra, edges with seven CoCr6FeCoNi4 cuboctahedra, edges with seven NiCr4Fe2Co3Ni3 cuboctahedra, a faceface with one NiCr3Fe3Co4Ni2 cuboctahedra, faces with four CoCr3Fe5Co4 cuboctahedra, faces with six CrCr2Fe2Co7Ni cuboctahedra, and faces with seven FeCr4Fe4Co4 cuboctahedra. The Cr–Cr bond length is 2.61 Å. There are a spread of Cr–Fe bond distances ranging from 2.45–2.60 Å. There are a spread of Cr–Co bond distances ranging from 2.39–2.43 Å. The Cr–Ni bond length is 2.51 Å. In the fourteenth Cr site, Cr is bonded to two Cr, six Fe, two Co, a

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic properties of CrFeCoNi based high entropy alloys

Monte Carlo simulations are performed on three high entropy alloys: Cr0.25Fe0.25Co0.25Ni0.25, Cr0.2Fe0.2Co0.2Ni0.2Pd0.2, and Cr0.2Mn0.2Fe0.2Co0.2Ni0.2, with exchange interactions extracted from The ab initio Korringa-Kohn-Rostoker method combined with the coherent potential approximation calculations. Using finite size scaling analyses, we estimate the magnetic phase transition temperature for the four component alloy to be 108(2) K, and although the individual critical exponents are different from 3D Heisenberg universality class, the reduced exponent follows Suzuki weak universality. With the additional Palladium component, the transition temperature elevates to about 200 K. In contrast, we find no magnetic order for the five component alloy with Manganese at any finite temperatures.

Yin, Junqi↗
DOE OSTI2022

Cantor-derived medium-entropy alloys: bridging the gap between traditional metallic and high-entropy alloys

The year 2004 marked the beginning of a new era in the design of metallic materials, as the concept of multiple principal component alloys, commonly known as High-Entropy Alloys (HEAs), was proposed by Cantor and Yeh. The unexpected single-phase microstructure, instead of the expected brittle intermetallic compounds, was attributed to the large entropy of mixing and immediately caught the attention of the scientific community. Today, HEAs are considered important advanced materials and a broad range of alloys using nominally the same design principle have been investigated. Despite that, the CrMnFeCoNi (Cantor) alloy stands out as the most successful HEA due to its outstanding mechanical properties and microstructure. In this scenario, variants of the Cantor alloy, named medium-entropy alloys (MEAs), are gaining significant interest as they display a better industrial potential than both HEAs and traditional alloys. These variants of the Cantor alloy with only three or four main elements result in 15 possible combinations. The microstructure of these alloys is discussed in terms of advanced characterization as well as thermodynamic parameters and computational simulation. Their phase stability is addressed over a wide range of temperatures and strain rates. The mechanical properties, especially the fracture toughness, of the CrFeCoNi and CrCoNi alloys have been reported to be even superior to those of the Cantor alloy and most modern engineering alloys. This is associated with the formation of a continuous sequence of strengthening mechanisms, including hierarchical twin networks, which serve to prolong the strain hardening. The present article reviews and critically assesses, for the first time, recent advances in these Cantor-derived MEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic structure prediction of medium and high entropy alloys across composition space

We propose machine learning (ML) models to predict the electron density — the fundamental unknown of a material’s ground state — across the composition space of concentrated alloys. From this, other physical properties can be inferred, enabling accelerated exploration. A significant challenge is that the number of descriptors and sampled compositions required for accurate prediction grows rapidly with species. To address this, we employ Bayesian Active Learning (AL), which minimizes training data requirements by leveraging uncertainty quantification capabilities of Bayesian Neural Networks. Compared to the strategic tessellation of the composition space, Bayesian-AL reduces the number of training data points by a factor of 2.5 for ternary (SiGeSn) and 1.7 for quaternary (CrFeCoNi) systems. We also introduce easy-to-optimize, body-attached-frame descriptors, which respect physical symmetries while keeping descriptor-vector size nearly constant as alloy complexity increases. Our ML models demonstrate high accuracy and generalizability in predicting both electron density and energy across composition space.

materials science↗
DOE OSTI2024

High-throughput approach for investigating interdiffusion in medium- and high-entropy alloys

Interdiffusion experiments are usually time-consuming and tedious since diffusion couples must be annealed at several temperatures for a long time. The efforts required to study interdiffusion in multicomponent alloys increase dramatically as multiple diffusion couples are required to cover broad composition ranges and determine the diffusivities of individual elements in different chemical environments. To circumvent this challenge, we present a high-throughput approach applicable to single-phase and compositionally complex alloys, which are assumed to approximate ideal solid solutions. Here, a simple diffusion-multiple experiment combined with a physically based kinetic model is proposed to efficiently determine the diffusion coefficients of the constituent elements in quaternary CrFeCoNi alloys. Compared with tracer diffusivities reported in the literature, the results, thus, obtained do not differ by more than a factor of 2 and were obtained from a single interdiffusion experiment. In contrast, the diffusivities simulated with commercial mobility and thermodynamic databases are strongly overestimated by a factor ranging from 1 to 16. Therefore, our approach enables high-throughput determination of diffusivities and can help in the design of alloys for high-temperature applications where diffusion plays a key role.

36 MATERIALS SCIENCE↗