Molecular dynamics simulation of the effect of size, crystallite shape, and defect on oxygen diffusion in SrTiO3

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GHOLIPOUR SHAHRAKI MEHRAN; Mirzakhani Mahdieh

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Journal: ADVANCED MATERIALS AND NOVEL COATINGS Year:2018 | Volume:7 | Issue:26 Page(s): 1799-1806

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Title

Molecular dynamics simulation of the effect of size, crystallite shape, and defect on oxygen diffusion in SrTiO3

Author(s)

GHOLIPOUR SHAHRAKI MEHRAN | Mirzakhani Mahdieh | Issue Writer Certificate

Keywords

Strontium Titanate

Oxygen Diffusion

Ionic Conductivity

Crystallite Size

Molecular Dynamic

Abstract

In this work, the inﬂ uence of oxygen vacancy defects, crystallite shape and size on oxygen diﬀ usion in SrTiO3 nanocubes and nanowires has been studied by Molecular Dynamics simulation method. The SrTiO3 nanocubes with different sizes and nanowires with different lengths and axial direction of [001], were considered for this purpose. The oxygen vacancies ranging from 0 to 5% were created by random deletion of oxygen atoms from perfect SrTiO3 structure. All of the simulations have been performed at 1000K and atmospheric pressure by using Buckingham + columbic potential. The diffusion process of oxygen atoms was investigated by analyzing the mean square displacement curves. The achieved Oxygen Diffusion coefficients have a good agreement with experimental reports. In addition the results show that diﬀ usion constant of oxygen atoms in individual nanocubes are increased by decreasing the size of nanocubes. The results also show that in individual SrTiO3 nanowires, the Oxygen Diffusion process is increased by increasing the length of the nanowires.

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APA: Copy

GHOLIPOUR SHAHRAKI, MEHRAN, & Mirzakhani, Mahdieh. (2018). Molecular dynamics simulation of the effect of size, crystallite shape, and defect on oxygen diffusion in SrTiO3. ADVANCED MATERIALS AND NOVEL COATINGS, 7(26 ), 1799-1806. SID. https://sid.ir/paper/270201/en

Vancouver: Copy

GHOLIPOUR SHAHRAKI MEHRAN, Mirzakhani Mahdieh. Molecular dynamics simulation of the effect of size, crystallite shape, and defect on oxygen diffusion in SrTiO3. ADVANCED MATERIALS AND NOVEL COATINGS[Internet]. 2018;7(26 ):1799-1806. Available from: https://sid.ir/paper/270201/en

IEEE: Copy

MEHRAN GHOLIPOUR SHAHRAKI, and Mahdieh Mirzakhani, “Molecular dynamics simulation of the effect of size, crystallite shape, and defect on oxygen diffusion in SrTiO3,” ADVANCED MATERIALS AND NOVEL COATINGS, vol. 7, no. 26 , pp. 1799–1806, 2018, [Online]. Available: https://sid.ir/paper/270201/en

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