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Dive into the research topics where Wenhua Xue is active.

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Featured researches published by Wenhua Xue.


Journal of Chemical Physics | 2013

Oxidation of the two-phase Nb/Nb5Si3 composite: The role of energetics, thermodynamics, segregation, and interfaces

Shi-Yu Liu; Jia-Xiang Shang; Fu-He Wang; Shiyang Liu; Yue Zhang; De-Jun Li; Darwin Shields; Wenhua Xue; Yingdi Liu; Hongli Dang; Sanwu Wang

Oxidation behavior of the two-phase Nb/Nb(5)Si(3) composite is of significant importance for the potential applications of the composite at high-temperature conditions. We investigate the atomic-scale oxidation mechanism of the Nb/Nb(5)Si(3) composite with first-principles density-functional theory and thermodynamics analysis. In particular, the effects of energetics, thermodynamics, segregation, and interfaces are identified. The clean composite surface is found to be composed of both Nb(110) and Si-terminated Nb(5)Si(3)(001). Energetics and thermodynamics calculations show that, during the oxidation process, the Nb(110) surface is oxidized first, followed by the segregation of niobium of the Nb(5)Si(3)(001) surface and subsequent oxidation of the Nb element of Nb(5)Si(3). High coverage of oxygen results in dissolved oxygen in bulk Nb through the diffusion of oxygen in the surface and at the interface. The theoretical investigation also provides an explanation, at the atomic-scale, for the experimental observation that the oxidation layer is essentially composed of niobium oxide and almost free of silicon. Furthermore, the methodology of this work can be applied to investigations of the oxidation behavior of other two-phase and multi-phase composites.


Applied Physics Letters | 2014

Phase transformations of nano-sized cubic boron nitride to white graphene and white graphite

Hongli Dang; Yingdi Liu; Wenhua Xue; Ryan S. Anderson; Cody R. Sewell; Sha Xue; Daniel W. Crunkleton; Yaogen Shen; Sanwu Wang

We report quantum-mechanical investigations that predict the formation of white graphene and nano-sized white graphite from the first-order phase transformations of nano-sized boron nitride thin-films. The phase transformations from the nano-sized diamond-like structure, when the thickness d > 1.4 nm, to the energetically more stable nano-sized white graphite involve low activation energies of less than 1.0 eV. On the other hand, the diamond-like structure transforms spontaneously to white graphite when d ≤ 1.4 nm. In particular, the two-dimensional structure with single-layer boron nitride, the so-called white graphene, could be formed as a result of such transformation.


Journal of the American Ceramic Society | 2014

Structure, Phase Transition, and Electronic Properties of K1−xNaxNbO3 Solid Solutions from First‐Principles Theory

Shi-Yu Liu; Shiyang Liu; De-Jun Li; Yaogen Shen; Hongli Dang; Yingdi Liu; Wenhua Xue; Sanwu Wang


Physical Chemistry Chemical Physics | 2012

Oxidation mechanism of the intermetallic compound Ti3Al from ab initio thermodynamics

Shi-Yu Liu; Shiyang Liu; De-Jun Li; Tara M. Drwenski; Wenhua Xue; Hongli Dang; Sanwu Wang


Physical Review B | 2013

Bonding, stability, and electronic properties of the BC3honeycomb monolayer structure on NbB2(0001)

Shi-Yu Liu; Shiyang Liu; De-Jun Li; Hongli Dang; Yingdi Liu; Sha Xue; Wenhua Xue; Sanwu Wang


World Academy of Science, Engineering and Technology, International Journal of Mathematical, Computational, Physical, Electrical and Computer Engineering | 2013

Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface

Sanwu Wang; Hongli Dang; Wenhua Xue; Darwin Shields; Xin Liu; Friederike C. Jentoft; Daniel Resasco


Mathematical Methods in The Applied Sciences | 2015

Modeling and simulations of interface properties with first‐principles electronic structure computations

Sanwu Wang; Yingdi Liu; Michael Halfmoon; Hongli Dang; Christine A. Rittenhouse; Xin Liu; Darwin Shields; Wenhua Xue


Bulletin of the American Physical Society | 2016

Atomic-Scale Mechanism for Hydrogenation of

Yaping Li; Zhimin Liu; Wenhua Xue; Steven Crossley; Friederike C. Jentoft; Sanwu Wang


Bulletin of the American Physical Society | 2015

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Wenhua Xue; Miguel Gonzalez Borja; Daniel E. Resasco; Sanwu Wang


Bulletin of the American Physical Society | 2014

-Cresol on Pt Catalysis

Hongli Dang; Wenhua Xue; Yingdi Liu; Friederike C. Jentoft; Daniel E. Resasco; Sanwu Wang

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De-Jun Li

Tianjin Normal University

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Shi-Yu Liu

Tianjin Normal University

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Shiyang Liu

Zhejiang Normal University

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