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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| Format: | Article |
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Nature Portfolio
2021-07-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-94349-4 |
| _version_ | 1818851899856650240 |
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| author | Simone Anzellini Dario Alfé Monica Pozzo Daniel Errandonea |
| author_facet | Simone Anzellini Dario Alfé Monica Pozzo Daniel Errandonea |
| author_sort | Simone Anzellini |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-19T07:12:22Z |
| format | Article |
| id | doaj.art-58740dfe6024409789657673f1ac9e21 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-19T07:12:22Z |
| publishDate | 2021-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-58740dfe6024409789657673f1ac9e212022-12-21T20:31:09ZengNature PortfolioScientific Reports2045-23222021-07-011111910.1038/s41598-021-94349-4Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculationsSimone Anzellini0Dario Alfé1Monica Pozzo2Daniel Errandonea3Diamond Light Source Ltd.Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico IIDepartment of Earth Sciences and London Centre for Nanotechnology, University College LondonDepartamento de Física Aplicada - Instituto de Ciencia de Materiales, Matter at High Pressure (MALTA) Consolider Team, Universidad de ValenciaAbstract 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.https://doi.org/10.1038/s41598-021-94349-4 |
| spellingShingle | Simone Anzellini Dario Alfé Monica Pozzo Daniel Errandonea Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations Scientific Reports |
| 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 |
| url | https://doi.org/10.1038/s41598-021-94349-4 |
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