The impact of local ordering on physical properties in Fe-Mg solid solutions

IF 1.5 4区地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Physics and Chemistry of Minerals Pub Date : 2025-11-04 DOI:10.1007/s00269-025-01333-9

Christin Wiggers, Ella M. Schmidt

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引用次数: 0

Abstract

We investigate the influence of short-range Mg–Fe cation ordering on the elastic and vibrational properties of olivine (Fe_xxMg_1-x)₂SiO₄ (0 < x < 1) and ferropericlase (Fe_xxMg_1-x)O (0 < x < 1) solid solutions using atomistic simulations based on empirical force fields. Supercells representing distinct local distributions of Mg and Fe cations around equiatomic composition (Fe:Mg 50:50, x 0.5) were generated and structurally relaxed. Short range order states include cation clustering, random cation ordering and preferred heteroatom paring. In both solid solution series, bulk physical properties, such as elastic moduli and seismic velocities, are primarily controlled by overall composition rather than the specific local cation arrangement. However, vibrational properties such as heat capacity and the phonon dispersion curves reveal a stronger sensitivity to short-range order. This sensitivity is enhanced in structurally simpler ferropericlase, while the increased structural complexity of olivine suppresses these differences.

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局部有序对Fe-Mg固溶体物理性质的影响

我们利用基于经验力场的原子模拟研究了短程Mg-Fe阳离子排序对橄榄石（FexxMg1-x）2SiO4 （0 < x < 1）和铁长石（FexxMg1-x）O （0 < x < 1）固溶体弹性和振动性能的影响。在等原子组成（Fe:Mg 50:50, x 0.5）周围，生成了具有不同Mg和Fe阳离子局部分布的超级细胞，并在结构上松弛。短程有序态包括阳离子聚类态、随机有序态和择优杂原子对态。在这两个固溶体系列中，体物理性质，如弹性模量和地震速度，主要由整体组成而不是特定的局部阳离子排列控制。然而，热容等振动特性和声子色散曲线显示出对短程阶的更强敏感性。这种敏感性在结构简单的铁方长石中得到增强，而橄榄石结构复杂性的增加抑制了这些差异。

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

Physics and Chemistry of Minerals 地学-材料科学：综合

CiteScore

2.90

自引率

14.30%

发文量

审稿时长

3 months

期刊介绍： Physics and Chemistry of Minerals is an international journal devoted to publishing articles and short communications of physical or chemical studies on minerals or solids related to minerals. The aim of the journal is to support competent interdisciplinary work in mineralogy and physics or chemistry. Particular emphasis is placed on applications of modern techniques or new theories and models to interpret atomic structures and physical or chemical properties of minerals. Some subjects of interest are: -Relationships between atomic structure and crystalline state (structures of various states, crystal energies, crystal growth, thermodynamic studies, phase transformations, solid solution, exsolution phenomena, etc.) -General solid state spectroscopy (ultraviolet, visible, infrared, Raman, ESCA, luminescence, X-ray, electron paramagnetic resonance, nuclear magnetic resonance, gamma ray resonance, etc.) -Experimental and theoretical analysis of chemical bonding in minerals (application of crystal field, molecular orbital, band theories, etc.) -Physical properties (magnetic, mechanical, electric, optical, thermodynamic, etc.) -Relations between thermal expansion, compressibility, elastic constants, and fundamental properties of atomic structure, particularly as applied to geophysical problems -Electron microscopy in support of physical and chemical studies -Computational methods in the study of the structure and properties of minerals -Mineral surfaces (experimental methods, structure and properties)