STUDY ON THE STABILITY OF TRIVALENT CATIONS GADOLINIUM (Gd) DOPED FERRIC OXIDE (Fe2O3) THROUGH ATOMISTIC MODELING

Anggi Suprabawati

Abstract


This research is aimed to study the stability of the structure Fe2O3 doped with trivalent cations Gadolinium (Gd) into compound Fe1-xGdxO2-δ through atomistic modeling and Bond Valence Sum (BVS) calculations. Short range potential used in this study was Buckingham potential. Result of geometry optimization at constant pressure shown the more of the concentration and the size of substituting dopant of ferric oxide (Fe2O3)increase, the more positive the lattice energy of the doped structure is, so that the stability of the doped Fe2O3 structure decreases.


Keywords


stability, structure, Fe1-xGdxO2-δ, atomistic, modeling Bond Valence Sum (BVS) calculations

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References


Jain. Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin a Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. journal APL Materials 2013

Kristin.,P, Computed materials data using density functional theory calculations.These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation”. Materials data on Gd2O3 (SG:206). Materials Project United States, 2014

La Kilo, Akram. Umamah Triwahyuni S. Laliyo Lukman,A,R. Studi Kestabilan Zirkonia Terdopng Kation Trivalen melalui pemodelan atomistik. Jurnal Kimia Sains dan Aplikasi 22 (4) (2019) : 129 -135

Li zhi,peng. Mori,Toshiyoki. Zou,jin. Drennan Jon. Optimization of ionic conductivity in solid electrolytes through dopant-dependent defect cluster analysis Phys.Chem.2012

Mouni Roy, Milan Kanti Naskar. Alkali metal ion induced cube shaped mesoporous hematite particles for improved magnetic properties and efficient degradation of water pollutants. Physical Chemistry Chemical Physics 2016, 18 (30) , 20528-20541. https://doi.org/10.1039/C6CP02442D

Nidha, 2017. Logam Dan Material, Fenomena Listrik Dan Elektromagnet, Evolusi Mekanika Kuantum.

Oxtoby, Gillis, Nachtrieb, Suminar. Prinsip-prinsip kimia modern. Jakarta : Erlangga,2003

Peters.L, Rossen L, Sasioglu,E. Nonconventional Screening Of The Coulomb Interaction in FexOy clusters : An Ab-initio study. Physics.atm-clus. 2017

Ramanarayanan T,A., Wayne L. Worrell, Harry L. Tuller Proceedings of the Second International Symposium on Ionic and Mixed Conducting Ceramics. Buku The Electrochemical Society, 1994 - 633

Wells, A.F. (1984) Structural Inorganic Chemistry 5th edition Oxford Science Publications. ISBN 0-19-855370-6.

Xin Xia, Richard Oldman, Richard Catlow, computational Modeling Study of Bulk and Surface of Yttria-stabilized cubic zirconia, chemistry of materials,21,15 (2009) 3576-3585

Xi Wei, Wei Pan, Laifei Cheng, Bin Li, atomistic calculation of association energy in doped ceria, Solid State Ionics, 180 , 1 (2009) 13-17

Y, Ling. G, Wang. DA Wheeler. Facile Synthesis of Highly Photoactive α-Fe2O3-Based Films for Water OxidationNano letters 13 (8), 3817-3823, 2013. 670, 2013




DOI: http://dx.doi.org/10.12962/j25493736.v5i2.7780

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