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Title: Relationships between elastic anisotropy and thermal expansion in A 2Mo 3O 12 materials

Abstract

Here, we report calculated elastic tensors, axial Grüneisen parameters, and thermal stress distributions in Al 2Mo 3O 12, ZrMgMo 3O 12, Sc 2Mo 3O 12, and Y 2Mo 3O 12, 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:
 [1];  [2];  [3];  [3]
  1. Dalhousie Univ., Halifax (Canada). Dept. of Chemistry
  2. Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Materials Science and Engineering; BlueQuartz Software, LLC, Springboro, OH (United States)
  3. 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 Lab. (NETL), Pittsburgh, PA, and 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:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); 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. doi: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. doi: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 (Print)},
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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Cited by: 2 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865