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Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

In this work, the melting line of calcium has been characterized both experimentally, using synchrotron X-ray diffraction in laser-heated diamond-anvil cells, and theoretically, using first-principles calculations. In the investigated pressure and temperature range (pressure between 10 and 40 GPa an...

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Autores principales: Anzellini, Simone, Alfé, Dario, Pozzo, Monica, Errandonea, Daniel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8298416/
https://www.ncbi.nlm.nih.gov/pubmed/34294781
http://dx.doi.org/10.1038/s41598-021-94349-4
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author Anzellini, Simone
Alfé, Dario
Pozzo, Monica
Errandonea, Daniel
author_facet Anzellini, Simone
Alfé, Dario
Pozzo, Monica
Errandonea, Daniel
author_sort Anzellini, Simone
collection PubMed
description In this work, the melting line of calcium has been characterized both experimentally, using synchrotron X-ray diffraction in laser-heated diamond-anvil cells, and theoretically, using first-principles calculations. In the investigated pressure and temperature range (pressure between 10 and 40 GPa and temperature between 300 and 3000 K) it was possible to observe the face-centred phase of calcium and to confirm (and characterize for the first time at these conditions) the presence of the body-centred cubic and the simple cubic phase of calcium. The melting points obtained with the two techniques are in excellent agreement. Furthermore, the present results agree with the only existing melting line of calcium obtained in laser-heated diamond anvil cells, using the speckle method as melting detection technique. They also confirm a flat slope of the melting line in the pressure range between 10 and 30 GPa. The flat melting curve is associated with the presence of the solid high-temperature body-centered cubic phase of calcium and to a small volume change between this phase and the liquid at melting. Reasons for the stabilization of the body-centered face at high-temperature conditions will be discussed.
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spelling pubmed-82984162021-07-23 Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations Anzellini, Simone Alfé, Dario Pozzo, Monica Errandonea, Daniel Sci Rep Article In this work, the melting line of calcium has been characterized both experimentally, using synchrotron X-ray diffraction in laser-heated diamond-anvil cells, and theoretically, using first-principles calculations. In the investigated pressure and temperature range (pressure between 10 and 40 GPa and temperature between 300 and 3000 K) it was possible to observe the face-centred phase of calcium and to confirm (and characterize for the first time at these conditions) the presence of the body-centred cubic and the simple cubic phase of calcium. The melting points obtained with the two techniques are in excellent agreement. Furthermore, the present results agree with the only existing melting line of calcium obtained in laser-heated diamond anvil cells, using the speckle method as melting detection technique. They also confirm a flat slope of the melting line in the pressure range between 10 and 30 GPa. The flat melting curve is associated with the presence of the solid high-temperature body-centered cubic phase of calcium and to a small volume change between this phase and the liquid at melting. Reasons for the stabilization of the body-centered face at high-temperature conditions will be discussed. Nature Publishing Group UK 2021-07-22 /pmc/articles/PMC8298416/ /pubmed/34294781 http://dx.doi.org/10.1038/s41598-021-94349-4 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Anzellini, Simone
Alfé, Dario
Pozzo, Monica
Errandonea, Daniel
Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations
title Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations
title_full Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations
title_fullStr Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations
title_full_unstemmed Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations
title_short Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations
title_sort melting line of calcium characterized by in situ lh-dac xrd and first-principles calculations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8298416/
https://www.ncbi.nlm.nih.gov/pubmed/34294781
http://dx.doi.org/10.1038/s41598-021-94349-4
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