Search Results - "Geng, W. T."

Lattice Defects and the Mechanical Anisotropy of Borophene by Wang, V, Geng, W. T

“…Using density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the stability of lattice defects…”
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Native point defects in few-layer phosphorene by Wang, V., Kawazoe, Y., Geng, W. T.

“…Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic…”
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Hydrogen-Enhanced Vacancy Diffusion in Metals by Du, Jun-Ping, Geng, W. T, Arakawa, Kazuto, Li, Ju, Ogata, Shigenobu

“…Vacancy diffusion is fundamental to materials science. Hydrogen atoms bind strongly to vacancies and are often believed to retard vacancy diffusion. Here, we…”
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Moiré Potential, Lattice Corrugation, and Band Gap Spatial Variation in a Twist-Free MoTe2/MoS2 Heterobilayer by Geng, W. T, Wang, V, Liu, Y. C, Ohno, T, Nara, J

“…To have a fully first-principles description of the moiré pattern in transition-metal dichalcogenide heterobilayers, we have carried out density functional…”
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Role of Interlayer Coupling on the Evolution of Band Edges in Few-Layer Phosphorene by Wang, V, Liu, Y. C, Kawazoe, Y, Geng, W. T

“…Using first-principles calculations, we have investigated the evolution of band edges in few-layer phosphorene as a function of the number of P layers. Our…”
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Grain Boundary Induced Conductivity in Li2O2 by Geng, W. T, He, B. L, Ohno, T

“…The dominant discharge product in Li–air batteries, lithium peroxide (Li2O2), is intrinsically a wide band gap insulator as a perfect crystal. Recent density…”
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Role of grain boundary and dislocation loop in H blistering in W: A density functional theory assessment by Xiao, W., Geng, W.T.

“…We report a first-principles density functional theory study on the role of grain boundary and dislocation loop in H blistering in W. At low temperature, the…”
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Understanding Cr segregation at the He bubble surface in Fe by Hao, W, Geng, W T

“…Although Cr segregation at the free Fe surface is weak, noticeable segregation of Cr at the He bubble surface in Fe has recently been observed. To understand…”
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Crystal structure and magnetic properties of MnxBi100−x (x=48, 50, 55 and 60) compounds by Zhang, D.T., Geng, W.T., Yue, M., Liu, W.Q., Zhang, J.X., Sundararajan, J.A., Qiang, Y.

“…MnxBi100−x (x=48, 50, 55 and 60) alloys were prepared by the induction melting technique, and subjected to melt spinning and subsequent ball milling. XRD shows…”
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First-principles study of helium trapping in cementite Fe3C by He, B.L., Ping, D.H., Geng, W.T.

“…We report a first-principles density functional theory study of helium distribution in cementite Fe3C. The solution energy of interstitial He is similar to…”
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Electron Transport in a π-Stacking Molecular Chain by Geng, W. T, Oda, Masato, Nara, Jun, Kondo, Hisashi, Ohno, Takahisa

“…We have investigated the electronic structure and transport properties of a π-stacking molecular chain which is covalently bonded to a H/Si(100) surface, using…”
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Threshold concentration for H blistering in defect free W by Xiao, W., Luo, G.-N., Geng, W.T.

“…Lattice distortion induced by high concentration of H is believed to be precursor of H blistering in single crystalline W (SCW) during H isotope irradiation…”
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Binary effect of He and H on the intra- and inter-granular embrittlement in Fe by Tian, Z.X., Xiao, W., Wan, F.R., Geng, W.T.

“…Both helium and hydrogen are known to degrade the mechanical performance of reactor materials, but their binary effect has not been well understood. Using ab…”
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Li2O2 Wetting on the (110) Surface of RuO2, TiO2, and SnO2: An Initiating Force for Polycrystalline Growth by Geng, W. T, Ohno, T

“…We report a first-principles study on the initial deposition of Li2O2 on three rutile oxide surfaces, RuO2(110)-(1×1)-O, TiO2(110), and SnO2(110). The…”
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Oxygen-induced lattice distortion in β-Ti3Nb and its suppression effect on β to α transformation by NIU, J. G, GENG, W. T

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Anti-precursor effect of Fe on martensitic transformation in TiNi alloys by Niu, J.G., Geng, W.T.

“…The lack of information about point defects presents a big hurdle to a complete understanding of the premartensitic phenomena in shape memory alloys. Using…”
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Adsorption of benzene thiolate on the (111) surface of M ( M=Pt, Ag, Cu) and the conductance of M/benzene dithiolate/ M molecular junctions: a first-principles study by Geng, W.T., Nara, Jun, Ohno, Takahisa

“…To seek more conductive and robust molecular wire junction than that based on Au electrodes, we studied the adsorption of a benzene thiolate (–S–C 6H 5) on the…”
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Moiré Potential, Lattice Corrugation, and Band Gap Spatial Variation in a Twist-Free MoTe 2 /MoS 2 Heterobilayer by Geng, W T, Wang, V, Liu, Y C, Ohno, T, Nara, J

“…To have a fully first-principles description of the moiré pattern in transition-metal dichalcogenide heterobilayers, we have carried out density functional…”
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Interplay of local structure and magnetism in Co-doped TiO2 anatase by GENG, W. T, KIM, Kwang S

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Atomic Size Effect in Impurity Induced Grain Boundary Embrittlement by Geng, W. T., Freeman, A. J., Olson, G. B.

“…Bismuth segregated to the grain boundary in Cu is known to promote brittle fracture of this material. Schweinfest et al. [Nature 432 (2004) 1008–1011] reported…”
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