Wavelet Transform Amorphous Radial Distribution Function Validation Using Classical Density Functional Theory with Born-Meyer Type Potential

Deriyan Senjaya, Andi Zaidan

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Radial Distribution Function (RDF) is commonly used in statistical mechanics to understand several disordered systems such as amorphous solids, liquids, and gases. Unfortunately, determination of the RDF from the low energy X-Ray Diffraction (XRD) experiment consistently shows poor resolution. This research used Wavelet Transform (WT) method with our theoretically constructed Wavelet Function (WF) to solve the resolution problem and it shows good results in predicting interatomic distance and the RDF graph trend of the amorphous Ge0.25Se0.75 and Agx(Ge0.25Se0.75)100-x (x = 5, 10, 15, 20, 25). Although the WT method shows decent results for predicting the interatomic distance and RDF graph trend, further validation needs to be done. To give more validation, this research proposed to use Classical Density Functional Theory (CDFT) with Born-Meyer Type Potential (BMTP). BMTP which is known to represent the short-range atomic interaction is used in this research as an effective potential for the CDFT. It is because the amorphous materials have a very local atomic order and it happens because of the short-range interatomic interaction. In this research, it is found that the repulsion and attractive coefficients (A2 and A4) for Ge0.25Se0.75 are 5.93969 and 2.43213. Concurrently for Agx(Ge0.25Se0.75)100-x, the A2 and A4 values are consistent around 6.60-7.00 and 2.70-2.85. The BMTP geometries for Ge0.25Se0.75 and Agx(Ge0.25Se0.75)100-x are also similar to the potential in WT RDF. These BMTP geometries strongly support that the newly discovered WT method is valid.bstract.

Original languageEnglish
Title of host publication8th International Conference and Workshop on Basic and Applied Science, ICOWOBAS 2021
EditorsAnjar Tri Wibowo, M. Fariz Fadillah Mardianto, Riries Rulaningtyas, Satya Candra Wibawa Sakti, Muhammad Fauzul Imron, Rico Ramadhan
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735442610
DOIs
Publication statusPublished - 25 Jan 2022
Event8th International Conference and Workshop on Basic and Applied Science, ICOWOBAS 2021 - Surabaya, Indonesia
Duration: 25 Aug 202126 Aug 2021

Publication series

NameAIP Conference Proceedings
Volume2554
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference8th International Conference and Workshop on Basic and Applied Science, ICOWOBAS 2021
Country/TerritoryIndonesia
CitySurabaya
Period25/08/2126/08/21

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