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

Abstract 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...

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Autores principales:	Simone Anzellini, Dario Alfé, Monica Pozzo, Daniel Errandonea
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/58740dfe6024409789657673f1ac9e21
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spelling	oai:doaj.org-article:58740dfe6024409789657673f1ac9e212021-12-02T16:50:24ZMelting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations10.1038/s41598-021-94349-42045-2322https://doaj.org/article/58740dfe6024409789657673f1ac9e212021-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-94349-4https://doaj.org/toc/2045-2322Abstract 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.Simone AnzelliniDario AlféMonica PozzoDaniel ErrandoneaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Simone Anzellini Dario Alfé Monica Pozzo Daniel Errandonea Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations
description	Abstract 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.
format	article
author	Simone Anzellini Dario Alfé Monica Pozzo Daniel Errandonea
author_facet	Simone Anzellini Dario Alfé Monica Pozzo Daniel Errandonea
author_sort	Simone Anzellini
title	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_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_sort	melting line of calcium characterized by in situ lh-dac xrd and first-principles calculations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/58740dfe6024409789657673f1ac9e21
work_keys_str_mv	AT simoneanzellini meltinglineofcalciumcharacterizedbyinsitulhdacxrdandfirstprinciplescalculations AT darioalfe meltinglineofcalciumcharacterizedbyinsitulhdacxrdandfirstprinciplescalculations AT monicapozzo meltinglineofcalciumcharacterizedbyinsitulhdacxrdandfirstprinciplescalculations AT danielerrandonea meltinglineofcalciumcharacterizedbyinsitulhdacxrdandfirstprinciplescalculations
_version_	1718383038065278976

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

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