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Article
Neural-network model for force prediction in multi-principal-element alloys
Ames Laboratory Accepted Manuscripts
  • R. Singh, Ames Laboratory
  • Prashant Singh, Ames Laboratory
  • A. Sharma, Ames Laboratory and Sandvik Coromant R&D
  • O. R. Bingol, Iowa State University
  • Aditya Balu, Iowa State University
  • G. Balasubramanian, Lehigh University
  • Adarsh Krishnamurthy, Iowa State University
  • Soumik Sarkar, Iowa State University
  • Duane D. Johnson, Iowa State University and Ames Laboratory
Publication Date
7-9-2021
Department
Ames Laboratory; Materials Science and Engineering; Mechanical Engineering
OSTI ID+
1809238
Report Number
IS-J 10545
DOI
10.1016/j.commatsci.2021.110693
Journal Title
Computational Materials Science
Abstract

Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (electronic-structure) effects. We present a deep 3D convolutional neural network (3D CNN) based framework combined with a voxelization technique to design interatomic potentials for chemically complex alloys. We highlight the performance of the 3D CNN model and its efficacy in computing potentials using the medium-entropy alloy TaNbMo. In order to provide insights into the effect of voxel resolution, we implemented two approaches based on the inner and outer bounding boxes. An efficient 3D CNN model, which is as accurate as the density-functional theory (DFT) approach, for calculating potentials will provide a promising schema for accurate atomistic simulations of structure and dynamics of general multi-principle element alloys.

DOE Contract Number(s)
AC02-07CH11358
Language
en
Publisher
Iowa State University Digital Repository, Ames IA (United States)
Citation Information
R. Singh, Prashant Singh, A. Sharma, O. R. Bingol, et al.. "Neural-network model for force prediction in multi-principal-element alloys" Vol. 198 (2021) p. 110693
Available at: http://works.bepress.com/duane_johnson/180/