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<i>Ab initio</i> study of H, B, C, N, O, and self-interstitial atoms in hcp-Zr
You, Daegun,Ganorkar, Shraddha,Joo, Minsoo,Park, Donghyun,Kim, Sooran,Kang, Keonwook,Lee, Dongwoo ELSEVIER SCIENCE 2019 JOURNAL OF ALLOYS AND COMPOUNDS Vol.787 No.-
<P><B>Abstract</B></P> <P>In this work, we investigate the stabilities of H, B, C, N, O, and Zr atoms at various interstitial sites in hcp-Zr using a first-principles theoretical approach. The formation energy of each interstitial atom at each site in the hcp crystal was determined, and the difference in the energy at different sites were considered as a static energy barrier to predict energetically favored diffusion pathways. Linear and non-linear prediction models for the interstitial formation energy were developed using readily accessible chemical and structural input parameters. We show that a simple linear model predicts the formation energies of the interstitial atoms with an R<SUP>2</SUP> of 97%.</P> <P><B>Highlights</B></P> <P> <UL> <LI> Formation energies (E<SUB>f</SUB>) of H, B, C, N, O and Zr impurity atoms at various interstitial sites of hcp-Zr were determined. </LI> <LI> The most preferable diffusion path for each atom was predicted by considering the difference of E<SUB>f</SUB> at different sites. </LI> <LI> Simple linear and non-linear prediction models for E<SUB>f</SUB> were proposed. </LI> <LI> A linear model with four readily accessible input parameters predicts E<SUB>f</SUB> with R<SUP>2</SUP> of 97%. </LI> <LI> The key input parameters for E<SUB>f</SUB>: electronegativity, valence electrons, the interatomic distance, interstitial symmetricity. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>
Fabrication of Well-Ordered, Anodic Aluminum Oxide Membrane Using Hybrid Anodization
Kim, Jungyoon,Ganorkar, Shraddha,Choi, Jinnil,Kim, Young-Hwan,Kim, Seong-Il American Scientific Publishers 2017 Journal of Nanoscience and Nanotechnology Vol.17 No.1
<P>Anodic Aluminum Oxide (AAO) is one of the most favorable candidates for fabrication of nano-meshed membrane for various applications due to its controllable pore size and self-ordered structure. The mechanism of AAO membrane is a simple and has been studied by many research groups, however the actual fabrication of membrane has several difficulties owing to its sensitivity of ordering, long anodizing time and unclearness of the pore. In this work, we have demonstrated enhanced process of fabrication symmetric AAO membrane by using 'hybrid anodizing' (Hyb-A) method which include mild anodization (MA) followed by hard anodization (HA). This Hyb-A process can give highly ordered membrane with more vivid pore than two-step anodizing process. HA was implemented on the Al plate which has been already textured by MA for more ordered structure and HA plays a key role for formation of more obvious pore in Hyb-A. Our experimental results indicate that Hyb-A with proper process sequence would be one of the fast and useful fabrication methods for the AAO membrane.</P>
Low-temperature synthesis of MoS2 at 200 °C
Chung Sang-Wook,Ganorkar Shraddha,Kim Seong-Il 한국물리학회 2023 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.82 No.12
Two-dimensional (2D) materials such as graphene and MoX2 (X=S, Se, W, Te) are very important for the next-generation electronic devices. One of the most exciting materials in 2D materials is MoS2 and the most important property that MoS2 has, but graphene does not have, is the bandgap. For obtaining good quality of MoS2 flm, the selection of Mo precursor and S source is very important. And the other experimental conditions, such as synthesis temperature and reaction gas fow rate, are also important for obtaining good quality of MoS2 thin flm, particularly at low temperature. Synthesis of MoS2 at the high temperature above 500 °C is relatively easy for the researchers. However, the synthesis of MoS2 at the low temperature is not easy. In this work, we will report on the experimental results of MoS2 synthesis carried out on SiO2(300 nm)/Si substrate at low temperature of 200 °C and 300 °C with precursor of Mo(CO)6. Even at the very low temperature of 200 °C, we could synthesize relatively good quality of MoS2 flms.