Relationships between elastic anisotropy and thermal expansion in A2Mo3O12 materials

文献信息

发布日期 2016-10-24
DOI 10.1039/C6CP06356J
影响因子 3.676
作者

Carl P. Romao


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摘要

We report calculated elastic tensors, axial Gr端neisen parameters, and thermal stress distributions in Al2Mo3O12, ZrMgMo3O12, Sc2Mo3O12, and Y2Mo3O12, a series of isomorphic materials for which the coefficients of thermal expansion range from low-positive to negative. Thermal stress in polycrystalline materials arises from interactions between thermal expansion and mechanical properties, and both can be highly anisotropic. Thermal expansion anisotropy was found to be correlated with elastic anisotropy: axes with negative thermal expansion were less compliant. Calculations of axial Gr端neisen parameters revealed that the thermal expansion anisotropy in these materials is in part due to the Poisson effect. Models of thermal stress due to thermal expansion anisotropy in polycrystals following cooling showed thermal stresses of sufficient magnitude to cause microcracking in all cases. The thermal expansion anisotropy was found to couple to elastic anisotropy, decreasing the bulk coefficient of thermal expansion and leading to lognormal extremes of the thermal stress distributions.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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