First Principles Theory of the hcp-fcc Phase Transition in Cobalt
Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phase at high...
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| Published in | Scientific reports Vol. 7; no. 1; pp. 3778 - 8 |
|---|---|
| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
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London
Nature Publishing Group UK
19.06.2017
Nature Publishing Group Nature Portfolio |
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| Abstract | Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phase at high temperatures. Here, we perform a first principles study of the free energies of these two phases, which we break into contributions arising from the vibration of the lattice, electronic and magnetic systems and volume expansion. Our analysis of the energy of the phases shows that magnetic effects alone cannot drive the fcc-hcp transition in Co and that the largest contribution to the stabilization of the fcc phase comes from the vibration of the ionic lattice. By including all the contributions to the free energy considered here we obtain a theoretical transition temperature of 825 K. |
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| AbstractList | Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at similar to 700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phase at high temperatures. Here, we perform a first principles study of the free energies of these two phases, which we break into contributions arising from the vibration of the lattice, electronic and magnetic systems and volume expansion. Our analysis of the energy of the phases shows that magnetic effects alone cannot drive the fcc-hcp transition in Co and that the largest contribution to the stabilization of the fcc phase comes from the vibration of the ionic lattice. By including all the contributions to the free energy considered here we obtain a theoretical transition temperature of 825 K. Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phase at high temperatures. Here, we perform a first principles study of the free energies of these two phases, which we break into contributions arising from the vibration of the lattice, electronic and magnetic systems and volume expansion. Our analysis of the energy of the phases shows that magnetic effects alone cannot drive the fcc-hcp transition in Co and that the largest contribution to the stabilization of the fcc phase comes from the vibration of the ionic lattice. By including all the contributions to the free energy considered here we obtain a theoretical transition temperature of 825 K. Abstract Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phase at high temperatures. Here, we perform a first principles study of the free energies of these two phases, which we break into contributions arising from the vibration of the lattice, electronic and magnetic systems and volume expansion. Our analysis of the energy of the phases shows that magnetic effects alone cannot drive the fcc-hcp transition in Co and that the largest contribution to the stabilization of the fcc phase comes from the vibration of the ionic lattice. By including all the contributions to the free energy considered here we obtain a theoretical transition temperature of 825 K. Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phase at high temperatures. Here, we perform a first principles study of the free energies of these two phases, which we break into contributions arising from the vibration of the lattice, electronic and magnetic systems and volume expansion. Our analysis of the energy of the phases shows that magnetic effects alone cannot drive the fcc-hcp transition in Co and that the largest contribution to the stabilization of the fcc phase comes from the vibration of the ionic lattice. By including all the contributions to the free energy considered here we obtain a theoretical transition temperature of 825 K.Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully understood, although early theoretical studies have suggested that magnetism plays a main role in the stabilization of the fcc phase at high temperatures. Here, we perform a first principles study of the free energies of these two phases, which we break into contributions arising from the vibration of the lattice, electronic and magnetic systems and volume expansion. Our analysis of the energy of the phases shows that magnetic effects alone cannot drive the fcc-hcp transition in Co and that the largest contribution to the stabilization of the fcc phase comes from the vibration of the ionic lattice. By including all the contributions to the free energy considered here we obtain a theoretical transition temperature of 825 K. |
| ArticleNumber | 3778 |
| Author | Vitos, Levente Lizárraga, Raquel Pan, Fan Gercsi, Zsolt Holmström, Erik Bergqvist, Lars |
| Author_xml | – sequence: 1 givenname: Raquel orcidid: 0000-0002-6794-6744 surname: Lizárraga fullname: Lizárraga, Raquel email: raqli@kth.se organization: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH) – sequence: 2 givenname: Fan surname: Pan fullname: Pan, Fan organization: Department of Materials and Nano Physics, School of Information and Communication Technology, Royal Institute of Technology (KTH), Swedish e-Science Research center (SeRC), Royal Institute of Technology (KTH) – sequence: 3 givenname: Lars surname: Bergqvist fullname: Bergqvist, Lars organization: Department of Materials and Nano Physics, School of Information and Communication Technology, Royal Institute of Technology (KTH), Swedish e-Science Research center (SeRC), Royal Institute of Technology (KTH) – sequence: 4 givenname: Erik surname: Holmström fullname: Holmström, Erik organization: Sandvik Coromant R&D – sequence: 5 givenname: Zsolt surname: Gercsi fullname: Gercsi, Zsolt organization: School of Physics and CRANN, Trinity College – sequence: 6 givenname: Levente surname: Vitos fullname: Vitos, Levente organization: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH), Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics |
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| Snippet | Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet been fully... Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at similar to 700 K has not yet... Abstract Identifying the forces that drive a phase transition is always challenging. The hcp-fcc phase transition that occurs in cobalt at ~700 K has not yet... |
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| SubjectTerms | 119/118 639/301/119/2795 639/301/119/995 Cobalt Free energy High temperature Humanities and Social Sciences Magnetism multidisciplinary Phase transitions Science Science (multidisciplinary) Transition temperatures |
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| Title | First Principles Theory of the hcp-fcc Phase Transition in Cobalt |
| URI | https://link.springer.com/article/10.1038/s41598-017-03877-5 https://www.ncbi.nlm.nih.gov/pubmed/28630476 https://www.proquest.com/docview/1955672331 https://www.proquest.com/docview/1911700670 https://pubmed.ncbi.nlm.nih.gov/PMC5476570 https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-211395 https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-330730 https://doaj.org/article/4f607be56c81440b85a912dc2643d34e |
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