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Research Highlight | Center for Nanoscale Materials

User friendly Elastemp computes temperature dependence for elasticity of materials

In a Computational Materials Science paper, scientists describe an automated workflow, Elastemp, to predict the temperature dependence of the thermal expansion coefficients and elastic constants for materials.

Scientific Achievement

A key property to know in developing new materials is their stiffness or elasticity at different temperatures. An automated workflow, Elastemp, was created to calculate the temperature dependence of the thermal expansion coefficients and elastic constants for materials.

Significance and Impact

Elasticity is one the properties often chosen in evaluating the suitability of materials for various applications such as tribology, energy storage, flexible electronics, and superhard materials.

Research Details

  • Experimental data agreed well with representative calculations using Elastemp for materials with different crystal symmetries (e.g., cubic aluminum, cubic diamond, cubic titanium nitride, and hexagonal 𝛼-titanium) as a function of temperature.


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About Argonne’s Center for Nanoscale Materials
The Center for Nanoscale Materials is one of the five DOE Nanoscale Science Research Centers, premier national user facilities for interdisciplinary research at the nanoscale supported by the DOE Office of Science. Together the NSRCs comprise a suite of complementary facilities that provide researchers with state-of-the-art capabilities to fabricate, process, characterize and model nanoscale materials, and constitute the largest infrastructure investment of the National Nanotechnology Initiative. The NSRCs are located at DOE’s Argonne, Brookhaven, Lawrence Berkeley, Oak Ridge, Sandia and Los Alamos National Laboratories. For more information about the DOE NSRCs, please visit https://​sci​ence​.osti​.gov/​U​s​e​r​-​F​a​c​i​l​i​t​i​e​s​/​U​s​e​r​-​F​a​c​i​l​i​t​i​e​s​-​a​t​-​a​-​G​lance.

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