• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.454-456
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• 2014

ferroelectric perovskite의 ferroelectricity를 유지하기 위해서는 oxygen vacancy를 조절해야 한다. BTO의 경우 Ti-O(vacancy site)-Ti의 align 방향에 따라 두 종류의 vacancy가 존재하는데, Ti-O-Ti가 c-axis와 평행한 경우 BTO의 ferroelectricity가 약해진다. 본 연구에서는 BTO에 ab-biaxial strain을 가해 보고, 그 결과 두 종류의 vacancy formation energy가 어떻게 변화하는지 확인하였다. 그 결과 a, b-axis의 격자 상수가 증가하면 $V_b$가 $V_c$에 비해 안정해진다는 사실을 확인하였다. 이는 BTO의 oxygen vacancy의 vacancy site에 vacancy로 인해 남는 전자가 국지화되어 Ti-vacancy site 간 인력과 Ti-Ti간 반발력이 균형을 이룰 때 vacancy의 에너지가 낮아지기 때문이다.

• Steel and Composite Structures
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• v.29 no.5
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• pp.647-657
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• 2018

Geometric imperfections may be created during the production process or setting borders of single-layer graphene sheets (SLGSs). Vacancy defects are an instance of geometric imperfection, so investigating the effect of these vacancies on the mechanical properties of single-layer graphene is extremely important. Since very few studies have been conducted on the structure of imperfect graphene (with the vacancy defect) as an anisotropic structure, further study of this defective structure seems imperative. Due to the vacancy defects and for the proper assessment of mechanical properties, the graphene structure should be considered anisotropic in certain states. The present study investigates the effects of site and size of vacancy defects on the mechanical properties of graphene as an anisotropic structure using the lekhnitskii interaction coefficients and Molecular Dynamic approach. The effect of temperature on the severity of the SLGS becoming anisotropic is also investigated in this study. The results reveal that the amount of temperature has a big effect on the severity of the structure getting anisotropic even for a graphene without any defects. The effect of aspect ratio, temperature and also size and site of vacancy defects on the material properties of the graphene are studied in this research work. According to the present study, using material properties of flawless graphene for imperfect structure can lead to inaccurate results.

• Journal of the Korean Ceramic Society
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• v.52 no.5
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• pp.331-337
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• 2015

$LaBO_3$ (B = Cr, Mn, Fe, Co, and Ni) perovskites, the most common perovskite-type mixed ionic-electronic conductors (MIECs), are promising candidates for intermediate-temperature solid oxide fuel cell (IT-SOFC) cathodes. The catalytic activity on MIEC-based cathodes is closely related to the bulk ionic conductivity. Doping B-site cations with other metals may be one way to enhance the ionic conductivity, which would also be sensitively influenced by the chemical composition of the dopants. Here, using density functional theory (DFT) calculations, we quantitatively assess the activation energies of bulk oxide ion diffusion in $LaBO_3$ perovskites with a wide range of combinations of B-site cations by calculating the oxygen vacancy formation and migration energies. Our results show that bulk oxide ion diffusion dominantly depends on oxygen vacancy formation energy rather than on the migration energy. As a result, we suggest that the late transition metal-based perovskites have relatively low oxygen vacancy formation energies, and thereby exhibit low activation energy barriers. Our results will provide useful insight into the design of new cathode materials with better performance.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.17 no.5
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• pp.192-195
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• 2007

Structural and electronic properties of bulk GaN with nitrogen vacancy($V_N$), oxygen substitution on nitrogen site($O_N$), and complex of nitrogen vacancy and oxygen substitution on nitrogen site($V_N-O_N$) were investigated using the first principle calculations. It was found that stability of defect formation is dependent on the epilayer growth conditions. The complex of $V_N-O_N$ is energetically the most favorable state in a condition of Ga-rich, however, oxygen substitution in nitrogen site is the most favorable state in N-rich condition. The electronic property of complex with negative charge states at $\Gamma$ point was changed from semiconductor to metal. On the contrary, the properties of nitrogen vacancy except for neutral charge state have shown the semiconductor characteristics at $\Gamma$ point. In the oxygen substitution on nitrogen site, the energy differences between conduction band minimum and Fermi level were smaller than that of defect-free GaN.

• The Korean Journal of Ceramics
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• v.2 no.2
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• pp.76-82
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• 1996

PLZT ceramics having two nominal compositions, $Pb_{1-3x/2}La_xV_{x/2}(Zr_{03}Ti_{03})O_3$ and $Pb_{1-x}La_x(Zr_{0.2}Ti_{0.5})_{1-x/4}V_{x/4}O_3$ (V: vacancy) with x=0.00~0.30, were prepared. The physical, structural, and dielectric properties were investigated by X-ray diffraction, scanning electron microscopy, Raman spectroscopy, and measurements of bulk density and dielectric constant. The two series with A-stie and B-site vacancies showed different physical, structural, dielectric properties, and, specially, Curie temperature. In comparison to PLZT with B-site vacancies, PLZT with A-site vacancies showed high Curie temperatures and low maxima of dielectric constant. Consequently, it is evident that the properties of PLZT ceramics depend on the vacancy formula adopted as a batch composition in preparation.

• Applied Microscopy
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• v.34 no.2
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• pp.113-120
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• 2004

Microstructural characteristics of the Complex Perovskite (1-x) $(Li_{1/2}Sm_{1/2})TiO_3-x (Na_{1/2}Sm_{1/2})TiO_3$ (LNST) system have been investigated using the transmission electron microscopy (TEM). When $0.0{\leq}x{\leq}0.6$, the vacancy ordering forming the 1/2 (001) superlattice reflections due to the A-site cation deficiencies has apperaed. It could be confirmed by presence of ABPs. But it was difficult to form the vacancy ordering since vacancy concentration gradually lowered as the amount of the substituted Li ions decrease. Antiphase boundaries (APBs) were presented in microstructures of LNST when $0.8{\leq}x{\leq}1.0$. It was considered that these boundaries were caused by the 1:1 chemical ordering of A-site cations, Na and Sm ions. LNST had not only the antiphase tilting of oxygen octahedron but also the inphase tilting of oxygen octahedron and the antiparallel shift of cations all of them. It could be confirmed by presence of ferroelastic domains

• Nuclear Engineering and Technology
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• v.55 no.7
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• pp.2556-2566
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• 2023

A first-principle approach within the framework of density functional theory was employed to study the effect of vacancy defects and fission products (FPs) doping on the mechanical, electronic, and thermodynamic properties of uranium monocarbide (UC). Firstly, the calculated vacancy formation energies confirm that the C vacancy is more stable than the U vacancy. The solution energies indicate that FPs prefer to occupying in U site rather than in C site. Zr, Mo, Th, and Pu atoms tend to directly replace U atom and dissolve into the UC lattice. Besides, the results of the mechanical properties show that U vacancy reduces the compressive and deformation resistance of UC while C vacancy has little effect. The doping of all FPs except He has a repairing effect on the mechanical properties of U_1-xC. In addition, significant modifications are observed in the phonon dispersion curves and partial phonon density of states (PhDOS) of UC_1-x, Zr_xU_1-xC, Mo_xU_1-xC, and Rh_xU_1-xC, including narrow frequency gaps and overlapping phonon modes, which increase the phonon scattering and lead to deterioration of thermal expansion coefficient (α_V) and heat capacity (C_p) of UC predicted by the quasi harmonic approximation (QHA) method.

• Nuclear Engineering and Technology
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• v.55 no.8
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• pp.2879-2888
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• 2023

In fusion environments, large scales of helium (He) atoms are produced by a radical transformation along with structural damage in structural materials, resulting in material swelling and degradation of physical properties. To understand its irradiation effects, this paper investigates the stability, electronic structure, energetics, charge density distribution, PDOS and TDOS, and diffusion processes of He impurities in 6HSiC materials. The formation energy indicates that a stable, favorable position for interstitial He is the HR site with the lowest energy of 2.40 eV. In terms of vacancy, the He atom initially prefers to substitute at pre-existing Si vacancy than C vacancy due to lower substitution energy. The minimum energy paths (MEPs) with migration energy barriers are also calculated for He impurity by interstitial and vacancy-mediated diffusion. Based on its calculated energy barriers, the most possible diffusion path includes the exchange of interstitial and vacancy sites with effective migration energies ranging from 0.101 eV to 1.0 eV. Our calculation provides a better understanding of the stabilization and diffusion behaviors of He impurities in 6H-SiC materials.

• Korean Journal of Materials Research
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• v.18 no.12
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• pp.673-677
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• 2008

Calcia (CaO) stabilized cubic-$HfO_2$ is studied by density functional theory (DFT) with generalized gradient approximation (GGA). When a Ca atom is substituted for a Hf atom, an oxygen vacancy is produced to satisfy the charge neutrality. The lattice parameter of a $2{\times}2{\times}2$ cubic $HfO_2$ supercell then increases by $0.02\;{\AA}$. The oxygen atoms closest to the oxygen vacancy are attracted to the vacancy as the vacancy is positive compared to the oxygen ion. When the oxygen vacancy is located at the site closest to the Ca atom, the total energy of $HfO_2$ reaches its minimum. The energy barriers for the migration of the oxygen vacancy were calculated. The energy barriers between the first and the second nearest sites, the second and the third nearest sites, and the third and fourth nearest sites are 0.2, 0.5, and 0.24 eV, respectively. The oxygen vacancies at the third and fourth nearest sites relative to the Ca atom represent the oxygen vacancies in undoped $HfO_2$. Therefore, the energy barrier for oxygen migration in the $HfO_2$ gate dielectric is 0.24 eV, which can explain the origin of gate dielectric leakage.

• Proceedings of the Korean Ceranic Society Conference
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• 2000.04a
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• pp.146.2-146.2
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• 2000