TY - GEN
T1 - Wavelet Transform Amorphous Radial Distribution Function Validation Using Classical Density Functional Theory with Born-Meyer Type Potential
AU - Senjaya, Deriyan
AU - Zaidan, Andi
N1 - Funding Information:
The authors would like to thank Drs. Adri Supardi, M.S. from Materials Physics Research Group Universitas Airlangga for the great support and stimulating discussion about amorphous materials physical properties. The authors also thank Palupi Paramarta Effendi, a Postgraduate of Linguistics student who kindly read and revised the English structure of the manuscript.
Publisher Copyright:
© 2022 American Institute of Physics Inc.. All rights reserved.
PY - 2022/1/25
Y1 - 2022/1/25
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85147301150&partnerID=8YFLogxK
U2 - 10.1063/5.0103690
DO - 10.1063/5.0103690
M3 - Conference contribution
AN - SCOPUS:85147301150
T3 - AIP Conference Proceedings
BT - 8th International Conference and Workshop on Basic and Applied Science, ICOWOBAS 2021
A2 - Wibowo, Anjar Tri
A2 - Mardianto, M. Fariz Fadillah
A2 - Rulaningtyas, Riries
A2 - Sakti, Satya Candra Wibawa
A2 - Imron, Muhammad Fauzul
A2 - Ramadhan, Rico
PB - American Institute of Physics Inc.
T2 - 8th International Conference and Workshop on Basic and Applied Science, ICOWOBAS 2021
Y2 - 25 August 2021 through 26 August 2021
ER -