Analytical approach to structural chemistry origins of mechanical, acoustical and thermal properties

Author:

Chen Zhiwei1,Liu Wei1,Shan Bing1,Pei Yanzhong1

Affiliation:

1. Interdisciplinary Materials Research Center, School of Materials Science and Engineering, Tongji University , Shanghai 201804 , China

Abstract

ABSTRACT Crystalline matters with periodically arranged atoms found wide applications in modern science and technology. To facilitate the design of new materials and the advancement of existing ones, accurate and efficient models without relying too much on known inputs for predicting the functionalities are essential. Here, we propose an analytical approach for such a purpose, with only the knowledge of the structural chemistry of crystals. Based on the electrostatic interaction between periodically arranged atoms, the 1st, 2nd and 3rd derivatives of interatomic potential, respectively, enable a prediction of ten kinds in total of mechanical, acoustical and thermal properties. Over a thousand measurements are collected from ∼500 literatures, this results in the symmetric mean percentage error (SMPE) within ±25% and the symmetric mean absolute percentage error (SMAPE) ranging from 22%∼74% across all properties predicted, which further enables a revelation of bond characteristics as the most important but implicit origin for functionalities.

Funder

National Key Research and Development Program of China

National Natural Science Foundation of China

Shanghai Rising-Star Program

Innovation Program of Shanghai Municipal Education Commission

Publisher

Oxford University Press (OUP)

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