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Updated: Dec 11, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
The partition principles for atomic-scale structures and their physical properties: application to the nonlinear
Zewen Cai1, Xiyue Cheng2, Myung-Hwan Whangbo3
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou, 350002, P. R. China. sdeng@fjirsm.ac.cn and University of Chinese Academy of Sciences, Beijing, 100049, P. R. China.
Abstract:
In implementing the materials genome approach to search for new materials with interesting properties or functions, it is necessary to find the correct functional motif. To this end, it is common to partition an extended structure into various building units and then partition its properties to find the appropriate functional motif. We have developed the general principles for partitioning a structure and its properties in terms of a set of atoms and bonds by analyzing the differential cross-sections of neutron and X-ray scattering phenomena and proposed the procedures with which to partition an extended structure and its properties. We demonstrate how these procedures work by analyzing the nonlinear optical crystal KBe2BO3F2. Our partitioning analysis of KBe2BO3F2 leads to the conclusion that the second harmonic generation response of KBe2BO3F2 is dominated by the ionically bonded metal-centered groups.
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