APS -APS March Meeting 2017 - Event - Thermomechanical properties in the AFLOW distributed database

摘要

The integrated AEL-AGL workflow [1] has been used to automatically calculate the thermal and elastic properties for over 3000 materials in the AFLOW computational materials data repository [2, 3, 4]. This data set can be used in combination with the AFLOW Search API to screen for candidate materials for applications such as thermoelectrics, heat sinks and thermal barrier coatings. The data set has also been used to train machine learning models for thermomechanical properties, which has been successfully used to predict properties including the bulk modulus and the Debye temperature for tens of thousands of materials.[1] C. Toher et al., Phys. Rev. B 90, 174107 (2014).[2] S. Curtarolo et al., Comp. Mat. Sci. 58, 218 (2012).[3] S. Curtarolo et al., Comp. Mat. Sci, 58, 227 (2012).[4] http://aflow.org/