Fast prediction of the melting of FeHx in planetary interiors

IF 3.8 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Vacuum Pub Date : 2024-11-26 DOI:10.1016/j.vacuum.2024.113857
Tran Dinh Cuong , Anh D. Phan
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Abstract

FeHx is a crucial mineral in geophysics, but its melting properties remain poorly understood at high pressures. In this Short Communication, we introduce a simple analytical model to access the solid–liquid boundary of FeHx with minimal time and cost. Inspired by the work-heat equivalence principle, our model allows geophysicists to effectively exploit available ab initio resources to directly deduce the melting temperature of FeHx from its equation of state. The obtained results agree quantitatively with cutting-edge atomistic simulations throughout a wide range of hydrogen content and hydrostatic pressure. Therefore, our analyses would have implications for elucidating the internal dynamics of rocky worlds within and beyond our Solar System.
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快速预测FeHx在行星内部的熔化
FeHx在地球物理学中是一种至关重要的矿物,但它在高压下的熔融特性仍然鲜为人知。在这篇简短的通讯中,我们介绍了一个简单的分析模型,以最小的时间和成本获得FeHx的固液边界。受工热等效原理的启发,我们的模型使地球物理学家能够有效地利用现有的从头算资源,直接从FeHx的状态方程推断出其熔化温度。所得结果在定量上与广泛的氢含量和静水压力范围内的尖端原子模拟一致。因此,我们的分析将有助于阐明太阳系内外岩石世界的内部动力学。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Vacuum
Vacuum 工程技术-材料科学:综合
CiteScore
6.80
自引率
17.50%
发文量
0
审稿时长
34 days
期刊介绍: Vacuum is an international rapid publications journal with a focus on short communication. All papers are peer-reviewed, with the review process for short communication geared towards very fast turnaround times. The journal also published full research papers, thematic issues and selected papers from leading conferences. A report in Vacuum should represent a major advance in an area that involves a controlled environment at pressures of one atmosphere or below. The scope of the journal includes: 1. Vacuum; original developments in vacuum pumping and instrumentation, vacuum measurement, vacuum gas dynamics, gas-surface interactions, surface treatment for UHV applications and low outgassing, vacuum melting, sintering, and vacuum metrology. Technology and solutions for large-scale facilities (e.g., particle accelerators and fusion devices). New instrumentation ( e.g., detectors and electron microscopes). 2. Plasma science; advances in PVD, CVD, plasma-assisted CVD, ion sources, deposition processes and analysis. 3. Surface science; surface engineering, surface chemistry, surface analysis, crystal growth, ion-surface interactions and etching, nanometer-scale processing, surface modification. 4. Materials science; novel functional or structural materials. Metals, ceramics, and polymers. Experiments, simulations, and modelling for understanding structure-property relationships. Thin films and coatings. Nanostructures and ion implantation.
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