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RISS 인기검색어
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- 저자 : Wangyu Hu (검색결과 3 건)
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Atomistic simulations for the non-equilibrium surface premelting and melting of Nb(1 1 0) plane
Xiyuan Yang,Wangyu Hu,Zhi Zhang 한국물리학회 2010 Current Applied Physics Vol.10 No.2
In the present paper molecular dynamics (MD) simulations have been preformed to investigate the surface melting process and microscopic mechanism of Nb(1 1 0) plane in the atomic scale with a modified analytic embedded atom method (MAEAM). On the basis of the MD relaxation dependence of averaged internal energy and layer structure factor at given temperatures, the melting point of the sample has been estimated to be 2510 K. Then by the above results the Nb(1 1 0) plane melting process has been approximately divided into two stages: first the layer-by-layer premelting phase in the surface region and then a simultaneous abrupt melting transition for the inner layers. According to the variation of the averaged internal energy of the inner atomic layer, the melting latent heat has been calculated and the result is in good agreement with the experimental value. The simulated snapshots of atomic configuration for Nb(1 1 0) plane have indicated that the dynamically microscopic mechanism of melting nucleation during the melting transition.
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The mechanism of enhanced photocatalytic activity of SnO2 through fullerene modification
Shuang-Shuang Ding,Wei-Qing Huang,Bing-Xin Zhou,Ping Peng,Wangyu Hu,Meng-Qiu Long,Gui-Fang Huang 한국물리학회 2017 Current Applied Physics Vol.17 No.11
Carbon nanomaterials are prominent building blocks in the synthetic van der Waals (vdW) heterostructures with desired properties. Scientific understanding of their interfacial interactions is the premise to design this kind of vdW heterostructures with optimal performance.We here study the mechanism of enhanced photocatalytic activity of SnO2 by fullerene modification at electronic level, to explore the interfacial interaction and its correlation with photocatalytic activity. The results show that the interfacial interaction increases with the number of C atom of fullerene, and leads to some of C atoms be positively/ negatively charged, making the fullerene a highly active co-catalyst in heterostructures. Compared to pristine SnO2, the band gap of the heterostructures is much smaller, leading to their absorption wavelength extending the entire visible region. Interestingly, a staggered type-II band alignment in the C20 (C60)/SnO2 (101) heterostructures results into the robust separation of photoexcited charge carriers between the two constituents, indicating that the fullerene is an effective sensitizer, and thus enhanced photocatalytic activity. These findings can rationalize the available experiment and will be of broad interest in developing the highly efficient semiconductor photocatalysts via fullerene modification.
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Effects of contact shape on ballistic phonon transport in semiconductor nanowires
Jing-Jing Yao,Wei-Qing Huang,Gui-Fang Huang,Yuan Chen,Ling-Ling Wang,Wangyu Hu,Anlian Pan 한국물리학회 2012 Current Applied Physics Vol.12 No.2
We study the effects of contact shape on ballistic phonon transport in semiconductor nanowires at low temperatures using an approximative scalar model of continuum elasticity. Five different contacts connected to two semiconductor nanowires with different transverse widths are discussed. Numerical results show that the contact shape acts as an ‘acoustic impedance adaptor’, playing a crucial role on the ballistic phonon transmission and thermal conductance. The phonon coupling in the contacts with certain length facilitates ballistic phonon transmission compared to the abrupt interface, in which the phonon scattering is the strongest. It is found that the more the contact is abrupt, the smaller the thermal conductance is. The catenoidal contact rather than the abrupt interface is also the competitive candidate to obtain bigger thermal conductance. These results indicate that choosing an appropriate contact shape is one of the most critical factors to accurately measure the thermal conductance with a very high precision and reliability in different temperature ranges at low temperatures.
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