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在电阻加热金刚石对顶砧池中通过X射线衍射表征的铑的热状态方程。

Thermal equation of state of rhodium characterized by XRD in a resistively heated diamond anvil cell.

作者信息

Rodrigo-Ramon Jose Luis, Anzellini Simone, Cazorla Claudio, Botella Pablo, Garcia-Beamud Aser, Sanchez-Martin Josu, Garbarino Gaston, Rosa Angelika D, Gallego-Parra Samuel, Errandonea Daniel

机构信息

Department of Applied Physics - Institute of Materials Science, Matter at High Pressure (MALTA) Consolider Team, University of Valencia, C/Dr. Moliner 50, Burjassot, 46100, Valencia, Spain.

Department of Physics, Universitat Politècnica de Catalunya, Campus Nord B4-B5, Barcelona, 08034, Spain.

出版信息

Sci Rep. 2024 Nov 4;14(1):26634. doi: 10.1038/s41598-024-78006-0.

DOI:10.1038/s41598-024-78006-0
PMID:39496791
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11535440/
Abstract

The high-pressure and high-temperature structural, mechanical, and dinamical stability of rhodium has been investigated via synchrotron X-ray diffraction using a resistively heated diamond anvil cell and density functional theory. The isothermal compression data have been fitted with a Rydberg-Vinet equation of state (EoS) with best-fitting parameters =55.046(16) Å , = 251(3) GPa, and = 5.7(2). The thermal equation of state has been determined based upon the data collected following four different isotherms and has been fitted to a Holland and Powell thermal equation-of-state model with 3.36(7)x10 K . The measured equation of state and structural parameters have been compared to the results of ab initio simulations. The agreement between theory and experiments is generally quite good. The present results solve controversies between previous studies which reported values of the bulk modulus from 240 to 300 GPa.

摘要

通过使用电阻加热金刚石对顶砧池的同步加速器X射线衍射和密度泛函理论，研究了铑在高压高温下的结构、力学和动力学稳定性。等温压缩数据已用里德伯 - 维内状态方程（EoS）进行拟合，最佳拟合参数为 =55.046(16) Å ， = 251(3) GPa，以及 = 5.7(2)。基于在四个不同等温线上收集的数据确定了热状态方程，并已将其拟合到具有 3.36(7)x10 K 的霍兰德和鲍威尔热状态方程模型。已将测量的状态方程和结构参数与从头算模拟结果进行了比较。理论与实验之间的一致性总体上相当好。目前的结果解决了先前研究之间关于体积模量值在240至300 GPa之间的争议。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/d446dbf491d9/41598_2024_78006_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/006969bd117e/41598_2024_78006_Fig1_HTML.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/a9b02997577e/41598_2024_78006_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/9eac7b265d7a/41598_2024_78006_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/b2c7443eefd9/41598_2024_78006_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/d446dbf491d9/41598_2024_78006_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/006969bd117e/41598_2024_78006_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/ee261bdab8bc/41598_2024_78006_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/38d7f91873df/41598_2024_78006_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/a9b02997577e/41598_2024_78006_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/9eac7b265d7a/41598_2024_78006_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/b2c7443eefd9/41598_2024_78006_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2734/11535440/d446dbf491d9/41598_2024_78006_Fig7_HTML.jpg

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