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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/16012

Title: Learning structure-property relationship in crystalline materials: A study of lanthanide transition metal alloys
Authors: Pham, Tien-Lam
Nguyen, Nguyen-Duong
Nguyen, Van-Doan
Kino, Hiori
Miyake, Takashi
Dam, Hieu-Chi
Keywords: Materials Informatics
Materials descriptors
Issue Date: 2018-05-24
Publisher: American Institute of Physics
Magazine name: The Journal of Chemical Physics
Volume: 148
Number: 20
Start page: 204106
DOI: 10.1063/1.5021089
Abstract: We have developed a descriptor named Orbital Field Matrix (OFM) for representing material structures in datasets of multi-element materials. The descriptor is based on the information regarding atomic valence shell electrons and their coordination. In this work, we develop an extension of OFM called OFM1. We have shown that these descriptors are highly applicable in predicting the physical properties of materials and in providing insights on the materials space by mapping into a low embedded dimensional space. Our experiments with transition metal/lanthanide metal alloys show that the local magnetic moments and formation energies can be accurately reproduced using simple nearest-neighbor regression, thus confirming the relevance of our descriptors. Using kernel ridge regressions, we could accurately reproduce formation energies and local magnetic moments calculated based on first-principles, with mean absolute errors of 0.03 μB and 0.10 eV/atom, respectively. We show that meaningful low-dimensional representations can be extracted from the original descriptor using descriptive learning algorithms. Intuitive prehension on the materials space, qualitative evaluation on the similarities in local structures or crystalline materials, and inference in the designing of new materials by element substitution can be performed effectively based on these low-dimensional representations.
Rights: Copyright 2018 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Tien-Lam Pham, Nguyen-Duong Nguyen, Van-Doan Nguyen, Hiori Kino, Takashi Miyake, and Hieu-Chi Dam, The Journal of Chemical Physics, 148(20), 204106 (2018) and may be found at http://dx.doi.org/10.1063/1.5021089
URI: http://hdl.handle.net/10119/16012
Material Type: author
Appears in Collections:a10-1. 雑誌掲載論文 (Journal Articles)

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