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Research Highlight | Center for Nanoscale Materials

Model developed to design polycrystalline materials with desired properties

In a Computational Materials Science article, scientists descrive a model combining phase-field modeling and machine learning, which was used to assess the importance of five parameters for grain coarsening of a polycrystalline material.

Scientific Achievement

Phase-field modeling and machine-learning techniques were used to develop a model for grain size distribution via Zener pinning in polycrystalline materials. Zener pinning refers to the dispersion of fine particles, which influences grain size distribution via movement of grain boundaries.

Significance and Impact

Model calculations reveal that diffusivity, volume fraction, and particle diameter are the most important parameters in exercising microstructure control as a result of Zener pinning. This knowledge can be used in the design of materials with desired mechanical properties.

Research Details

  • Prediction of grain sizes based on five parameters yielded an average prediction error for grain size of 0.72 nm for the training data and 1.44 nm for the test data.

DOI: 10.1016/j.commatsci.2023.112384

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    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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