Relationships between elastic anisotropy and thermal expansion in A2Mo3O12 materials
Abstract
Here, we report calculated elastic tensors, axial Grüneisen 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 Grüneisen 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.
- Authors:
-
- Dalhousie Univ., Halifax (Canada). Dept. of Chemistry
- Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Materials Science and Engineering; BlueQuartz Software, LLC, Springboro, OH (United States)
- Dalhousie Univ., Halifax (Canada). Dept. of Chemistry, Inst. for Research in Materials and Dept. of Physics and Atmospheric Science
- Publication Date:
- Research Org.:
- Carnegie Mellon Univ., Pittsburgh, PA (United States); National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV (United States)
- Sponsoring Org.:
- USDOE Office of Fossil Energy (FE); Natural Sciences and Engineering Research Council of Canada (NSERC); US Army Research Office (ARO); Walter C. Sumner Foundation; Canada Foundation for Innovation (CFI); Atlantic Canada Opportunities Agency (ACOA); Compute Canada-WestGrid
- OSTI Identifier:
- 1438474
- Grant/Contract Number:
- FE0003840
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 18; Journal Issue: 44; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Romao, Carl P., Donegan, S. P., Zwanziger, J. W., and White, Mary Anne. Relationships between elastic anisotropy and thermal expansion in A2Mo3O12 materials. United States: N. p., 2016.
Web. doi:10.1039/c6cp06356j.
Romao, Carl P., Donegan, S. P., Zwanziger, J. W., & White, Mary Anne. Relationships between elastic anisotropy and thermal expansion in A2Mo3O12 materials. United States. https://doi.org/10.1039/c6cp06356j
Romao, Carl P., Donegan, S. P., Zwanziger, J. W., and White, Mary Anne. Mon .
"Relationships between elastic anisotropy and thermal expansion in A2Mo3O12 materials". United States. https://doi.org/10.1039/c6cp06356j. https://www.osti.gov/servlets/purl/1438474.
@article{osti_1438474,
title = {Relationships between elastic anisotropy and thermal expansion in A2Mo3O12 materials},
author = {Romao, Carl P. and Donegan, S. P. and Zwanziger, J. W. and White, Mary Anne},
abstractNote = {Here, we report calculated elastic tensors, axial Grüneisen 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 Grüneisen 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.},
doi = {10.1039/c6cp06356j},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 44,
volume = 18,
place = {United States},
year = {Mon Oct 24 00:00:00 EDT 2016},
month = {Mon Oct 24 00:00:00 EDT 2016}
}
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Works referencing / citing this record:
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