Ultimate mechanical properties of enstatite

IF 1.2 4区地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Physics and Chemistry of Minerals Pub Date : 2022-07-11 DOI:10.1007/s00269-022-01206-5

Karine Gouriet, Pascal Roussel, Philippe Carrez, Patrick Cordier

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Abstract

The ultimate mechanical properties of MgSiO₃ orthoenstatite (OEN), as characterized here by the ideal strengths, have been calculated under tensile and shear loadings using first-principles calculations. Both ideal tensile strength (ITS) and shear strength (ISS) are computed by applying homogeneous strain increments along high-symmetry directions ([100], [010], and [001]) and low index shear planes ((100), (010), and (001)) of the orthorhombic lattice. We show that the ultimate mechanical properties of OEN are highly anisotropic during tensile loading, with ITS ranging from 4.5 GPa along [001] to 8.7 GPa along [100], and quite isotropic during the shear loading with ISS ranging from 7.4 to 8.9 GPa. During tensile test along [100] and [001], a modified structure close to OEN has been found. This modified structure is more stable than OEN under stress (or strain). We have characterized its elastic and ultimate properties under tensile loading. With ITS ranging from 7.6 GPa along [010] to 25.6 GPa along [001], this modified structure appears to be very anisotropic with exceptional strength along [001].

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顽火辉石的极限力学性能

本文用第一性原理计算方法计算了MgSiO3正顽辉石(OEN)在拉伸和剪切载荷下的极限力学性能，并以理想强度为特征。理想抗拉强度(ITS)和抗剪强度(ISS)都是通过沿正交晶格的高对称方向([100]、[010]和[001])和低指数剪切面((100)、(010)和(001))施加均匀应变增量来计算的。研究表明，OEN的极限力学性能在拉伸加载期间具有高度的各向异性，ITS沿[001]在4.5 GPa至8.7 GPa之间，ITS沿[100]在剪切加载期间具有相当的各向同性，ISS在7.4至8.9 GPa之间。在沿[100]和[001]的拉伸试验中，发现了一种接近OEN的改性结构。这种改进的结构在应力(或应变)下比OEN更稳定。我们表征了它在拉伸载荷下的弹性和极限性能。ITS范围从[010]沿线的7.6 GPa到[001]沿线的25.6 GPa，这种改进的结构似乎具有很强的各向异性，在[001]沿线具有优异的强度。

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)