Molar volume model for olivine solution

IF 3.8 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS Journal of the American Ceramic Society Pub Date : 2025-02-06 DOI:10.1111/jace.20396

Yoongu Kang, In-Ho Jung

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Abstract

A new molar volume model for multicomponent olivine solid solutions, considering the linear summation of molar volumes of individual configurations weighted by their respective cation distribution fractions, is developed in this study. The model encompasses four possible configurations within olivine, each involving two distinct divalent ions occupying two different sites. Using available experimental data and employing the compound energy formalism to calculate cation distribution fractions, the study derives temperature-dependent molar volume expressions for various olivine configurations. Strong correlations between the estimated molar volume and the effective ionic radii of constituent cations are established, allowing for the estimation of molar volume for olivine configurations without experimental data. The results provide a robust framework for accurately estimating the molar volume of olivine across diverse compositions and temperatures, enhancing our understanding of its thermal expansion characteristics. Moreover, these estimated molar volume expressions and observed correlations enable comprehensive insights into the thermal expansion behavior of multicomponent olivine solid solutions.

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橄榄石溶液的摩尔体积模型

本文建立了一种新的多组分橄榄石固溶体摩尔体积模型，该模型考虑了由各自阳离子分布分数加权的各构型摩尔体积的线性总和。该模型包括橄榄石中的四种可能的结构，每种结构都涉及两个不同的二价离子占据两个不同的位置。利用现有的实验数据，采用复合能量公式计算阳离子分布分数，推导出不同橄榄石构型的摩尔体积随温度变化的表达式。建立了估计摩尔体积和组成阳离子的有效离子半径之间的强相关性，允许在没有实验数据的情况下估计橄榄石构型的摩尔体积。研究结果为准确估计橄榄石在不同成分和温度下的摩尔体积提供了一个强有力的框架，增强了我们对橄榄石热膨胀特性的理解。此外，这些估计的摩尔体积表达式和观察到的相关性可以全面了解多组分橄榄石固溶体的热膨胀行为。

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

Journal of the American Ceramic Society 工程技术-材料科学：硅酸盐

CiteScore

7.50

自引率

7.70%

发文量

590

审稿时长

2.1 months

期刊介绍： The Journal of the American Ceramic Society contains records of original research that provide insight into or describe the science of ceramic and glass materials and composites based on ceramics and glasses. These papers include reports on discovery, characterization, and analysis of new inorganic, non-metallic materials; synthesis methods; phase relationships; processing approaches; microstructure-property relationships; and functionalities. Of great interest are works that support understanding founded on fundamental principles using experimental, theoretical, or computational methods or combinations of those approaches. All the published papers must be of enduring value and relevant to the science of ceramics and glasses or composites based on those materials. Papers on fundamental ceramic and glass science are welcome including those in the following areas: Enabling materials for grand challenges[...] Materials design, selection, synthesis and processing methods[...] Characterization of compositions, structures, defects, and properties along with new methods [...] Mechanisms, Theory, Modeling, and Simulation[...] JACerS accepts submissions of full-length Articles reporting original research, in-depth Feature Articles, Reviews of the state-of-the-art with compelling analysis, and Rapid Communications which are short papers with sufficient novelty or impact to justify swift publication.