Study on the Stability of Trivalent Cations Doped Zirconia through Atomistic Modeling

Kilo, Akram La; Umamah, Triwahyuni S.; Laliyo, Lukman abdul rauf

doi:10.14710/jksa.22.4.129-135

Cited by 3 publications

(3 citation statements)

References 14 publications

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“…Rosyidah et al (2008). For simple compounds that are not layered structures, they can have much smaller lattice parameter differences (La Kilo et al, 2019). The a and b lattice parameters produced in this simulation are not the same as those reported by Miura et al, but Its are consistent with the results of the PbBi2Nb2O9 synthesis reported by Kim et al (2004).…”

Section: Resultssupporting

confidence: 79%

Atomistic Simulation of La and Mn-Doped PbBi2Nb2O9 Aurivillius Phase

Kilo

Abas²,

Costanzo³

et al. 2022

molekul

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This study aims to determine the effect of Mn3+ and La3+ dopants on the structure of PbBi2Nb2O9 (PBN) using atomistic simulation. PBN phase geometry was optimized before the Mn3+ and La3+-doped phase. Mn3+ partially substituted octahedral Nb5+ in the perovskite layer. While La3+partially substituted Bi3+ in the bismuth layer and dodecahedral Pb2+in the perovskite layer. The concentration (x) of dopants that doped PBN was made in such a way that it produces a phase of Pb1-2xBi1.5 + 2xLa0.5Nb2-xMnxO9 (x = 0, 0.1, and 0.3) which was not charged. The simulation results showed that the optimized PBN cell parameters were in a good agreement with the experimental result. Increasing the concentration of dopants result in the Pb1-2xBi1.5+ 2xLa0.5Nb2-xMnxO9 phase (PBNM-Bi and PBNM-A) being less stable, as indicated by the increased lattice energy. PBNLM-Bi structures experiences an elongation which was showed by the cell parameters of c increase while a and b decrease. La3+prefers to occupy bismuth oxide layer rather than the dodecahedral A-site of the perovskite layer. The results of this simulation can explain the PBLNM structure of experimental results that do not pay attention to the multiplicity of doped PBN with certain dopant concentrations.

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Section: Resultssupporting

confidence: 79%

Atomistic Simulation of La and Mn-Doped PbBi2Nb2O9 Aurivillius Phase

Kilo

Abas²,

Costanzo³

et al. 2022

molekul

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“…The reduction of oxygen takes place to balance the positive charge, leading to a neutrally charged Mg-doped ZrO 2 without free electrons [ 40 ]. Oxygen vacancies in the zirconia lattice can reduce the transformation temperature of the transition or metastable phase, and stabilize and increase the concentration of the tetragonal phase in the Zr-ZrO 2 binary system region [ 12 ].…”

Section: Resultsmentioning

confidence: 99%

Evaluation of Structural Stability, Mechanical Properties, and Corrosion Resistance of Magnesia Partially Stabilized Zirconia (Mg-PSZ)

Yusuf

Maryani²,

Mardhian

et al. 2023

Molecules

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Nano Zirconia (ZrO2) has been used in dental implants due to having excellent mechanical properties and biocompatibility that match the requirements for the purpose. Zirconia undergoes phase transformation during heating: monoclinic (room temperature to 1170 °C), tetragonal (1170 °C to 2370 °C), and cubic (>2370 °C). Most useful mechanical properties can be obtained when zirconia is in a multiphase form or in partially stabilized zirconia (PSZ), which is achieved by adding small amounts of a metal oxide dopant, such as MgO (magnesia). This study aimed to synthesize nano Mg-PSZ from a local resource found in West Kalimantan, Indonesia, and examine its structural stability, biochemical stability, and mechanical properties. Nano Mg-PSZ was prepared from a zircon local to Indonesia, from West Kalimantan Province, MgSO4∙7H2O, and polyethylene glycol (PEG)-6000 was used as a template. The obtained t-ZrO2 after calcination at 800 °C was shown to be stable at room temperature. The highest percentage of the t-ZrO2 phase was obtained at Zr0.95Mg0.05O2 with a variation of 99.5%. The hardness of Mg-PSZ increased from 554 MPa for ZrO2 without MgO doping to 5266 MPa for ZrO2 with a doping of 10% MgO. An in vitro biodegradation test showed that the greater the concentration of MgO in doping the ZrO2, the greater the degradation resistance of Mg-PSZ in simulated body fluid (SBF) solution.

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“…BJ. Habibie,Gorontalo,Indonesia Energi kisi sangat penting untuk mengetahui kestabilan fasa suatu kristal padatan melalui simulasi (Dove, 2008;La Kilo et al, 2020;La Kilo, Umamah, & Laliyo, 2019).…”

Section: Hubungan Kestabilan Dan Konduksi Ion Pada Ceria Terdoping Do...unclassified

The Relationship between Stability and Ion Conduction of Trivalent Cation Doped Ceria

2021

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This research aims to study the stability of CeO2 structure which doped with trivalent oxide which become Ce1-xMxO2- ( M= Lu3+, Yb3+, Er3+, Y3+, Gd3+, Eu3+, Sm3+, dan La3+) compound through atomistic simulation, the value of x present the concentration number of the substitution dopant of Ce4+ partially and the concentration of the dopant is limited to 10%. This research is explorative theoretical using methods of computational chemistry by atomistic simulating using GULP. The objects in this study was 8 trivalent oxide with the short-range potential as the input data. Potential short-range used in this study is the Buckingham potential. The results of geometry optimization at a constant pressure showed the differences between cell parameters of doped CeO2 before and after the atomistic simulation corresponds with the experimental results is only 0.02%. The results showed that the stability of doped CeO2 structure is decreased with increasing concentrations of dopants. A decrease int he stability of CeO2 doped with Lu, Ce, Er, Gd, Eu, Nd and La is greater than the decrease in the stability of CeO2 doped with Sm, Y and Yb.

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Study on the Stability of Trivalent Cations Doped Zirconia through Atomistic Modeling

Cited by 3 publications

References 14 publications

Atomistic Simulation of La and Mn-Doped PbBi2Nb2O9 Aurivillius Phase

Atomistic Simulation of La and Mn-Doped PbBi2Nb2O9 Aurivillius Phase

Evaluation of Structural Stability, Mechanical Properties, and Corrosion Resistance of Magnesia Partially Stabilized Zirconia (Mg-PSZ)

The Relationship between Stability and Ion Conduction of Trivalent Cation Doped Ceria

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