Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys
High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure–property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical beh...
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| Published in | Proceedings of the National Academy of Sciences - PNAS Vol. 115; no. 36; pp. 8919 - 8924 |
|---|---|
| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
National Academy of Sciences
04.09.2018
National Academy of Sciences, Washington, DC (United States) |
| Subjects | |
| Online Access | Get full text |
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| Abstract | High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure–property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from −43 to 30 mJ·m−2 and from −28 to 66 mJ·m−2, respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic (fcc) and hexagonal close-packed (hcp) phases, which affects the occurrence of transformation-induced plasticity. This theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing–structure–property relationships to guide the science-based design of new HEAs with targeted mechanical behavior. |
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| AbstractList | Our work has revealed the nature of local chemical order and has established its significant relationship to the intrinsic and extrinsic stacking fault energy in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. These findings highlight the general need to discern how critical the role of local chemical ordering is in dictating the mechanical of properties of medium- and high-entropy alloys. Our results highlight the possibility of tuning order in disorder to ultimately achieve the science-based design and optimization of new high-entropy alloy systems with specifically desired combinations of macroscale mechanical properties.
High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure–property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from −43 to 30 mJ⋅m
−2
and from −28 to 66 mJ⋅m
−2
, respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic (
fcc
) and hexagonal close-packed (
hcp
) phases, which affects the occurrence of transformation-induced plasticity. This theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing–structure–property relationships to guide the science-based design of new HEAs with targeted mechanical behavior. High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure-property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from -43 to 30 mJ⋅m and from -28 to 66 mJ⋅m , respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic ( ) and hexagonal close-packed ( ) phases, which affects the occurrence of transformation-induced plasticity. This theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing-structure-property relationships to guide the science-based design of new HEAs with targeted mechanical behavior. High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure–property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from −43 to 30 mJ⋅m−2 and from −28 to 66 mJ⋅m−2, respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic (fcc) and hexagonal close-packed (hcp) phases, which affects the occurrence of transformation-induced plasticity. This theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing–structure–property relationships to guide the science-based design of new HEAs with targeted mechanical behavior. High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure–property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from −43 to 30 mJ·m−2 and from −28 to 66 mJ·m−2, respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic (fcc) and hexagonal close-packed (hcp) phases, which affects the occurrence of transformation-induced plasticity. This theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing–structure–property relationships to guide the science-based design of new HEAs with targeted mechanical behavior. High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure–property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from –43 to 30 mJ•m–2and from –28 to 66 mJ•m–2, respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic (fcc) and hexagonal close-packed (hcp) phases, which affects the occurrence of transformation-induced plasticity. Here, this theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing–structure–property relationships to guide the science-based design of new HEAs with targeted mechanical behavior. High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure-property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from -43 to 30 mJ⋅m-2 and from -28 to 66 mJ⋅m-2, respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic (fcc) and hexagonal close-packed (hcp) phases, which affects the occurrence of transformation-induced plasticity. This theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing-structure-property relationships to guide the science-based design of new HEAs with targeted mechanical behavior.High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure-property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from -43 to 30 mJ⋅m-2 and from -28 to 66 mJ⋅m-2, respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic (fcc) and hexagonal close-packed (hcp) phases, which affects the occurrence of transformation-induced plasticity. This theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing-structure-property relationships to guide the science-based design of new HEAs with targeted mechanical behavior. |
| Author | Ritchie, Robert O. Yu, Qin Ding, Jun Asta, Mark |
| Author_xml | – sequence: 1 givenname: Jun surname: Ding fullname: Ding, Jun organization: Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 – sequence: 2 givenname: Qin surname: Yu fullname: Yu, Qin organization: Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 – sequence: 3 givenname: Mark surname: Asta fullname: Asta, Mark organization: Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 – sequence: 4 givenname: Robert O. surname: Ritchie fullname: Ritchie, Robert O. organization: Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/30127034$$D View this record in MEDLINE/PubMed https://www.osti.gov/servlets/purl/1543914$$D View this record in Osti.gov |
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| ContentType | Journal Article |
| Copyright | Volumes 1–89 and 106–115, copyright as a collective work only; author(s) retains copyright to individual articles Copyright National Academy of Sciences Sep 4, 2018 2018 |
| Copyright_xml | – notice: Volumes 1–89 and 106–115, copyright as a collective work only; author(s) retains copyright to individual articles – notice: Copyright National Academy of Sciences Sep 4, 2018 – notice: 2018 |
| CorporateAuthor | Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC) Univ. of California, Oakland, CA (United States) |
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| Keywords | transformation-induced plasticity local chemical order medium-entropy alloys stacking fault energy |
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| Snippet | High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of... Our work has revealed the nature of local chemical order and has established its significant relationship to the intrinsic and extrinsic stacking fault energy... |
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| SubjectTerms | Alloys Ductility Entropy Entropy of solution First principles High entropy alloys local chemical order MATERIALS SCIENCE Mechanical properties Medium entropy alloys Organic chemistry Other Topics Physical Sciences Science & Technology Short range order Stacking Stacking fault energy transformation-induced plasticity |
| Title | Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys |
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