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molecular statics Simulation of Hydrogen Defect Interaction in Tungsten

Plasma Science and Technology 2015年第6期17卷 524-528页

作者：李小椿刘亦男余一牛国鉴罗广南舒小林 Institute of Plasma Physics Chinese Academy of Sciences School of Physics & Nuclear Energy Engineering Beihang University

Hydrogen （H） defect interactions have been investigated by molecular statics sim- ulations in tungsten （W）, including H-H interactions and interactions between H and W self- interstitial atoms. The interactions between H and small H-vacancy clusters are also demonstrated; the binding energies of an H, a vacancy and a self-interstitial W to an H-vacancy cluster depend on the H-to-vacancy ratio. We conclude that H bubble formation needs a high concentration of H in W for the H bubble nucleation and growth, which are also governed by the H-to-vacancy ratio of the cluster. The vacancy first combines with H atoms and a cluster forms, then the H-vacancy cluster goes through the whole process of vacancy capture, H capture, and vacancy capture again, and as a result the H-vacancy cluster grows larger and larger. Finally, the H bubble forms.

关键词： tungsten hydrogen defect molecular statics

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Microstructure Investigation on the Triple Junction with an Adjoining Twin Boundary in Nanocrystalline Palladium

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Journal of Materials Science & Technology 2010年第11期26卷 1047-1050页

作者： Yuchen Wang,Zhenxing Su and Dehai Ping Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China Shenyang National Laboratory for Materials Science Institute of Metal Research Chinese Academy of Sciences Shenyang 110016 China

By using high-resolution transmission electron microscopy,a [110] triple junction （TJ） containing a twin boundary （TB） in nanocrystalline palladium has been observed along the common axis direction.molecular statics calculation and imaging simulation were performed to determine the atomic structure of the TJ.The modeling structure exhibits that the adjoining TB is a distorted one,whilst other two adjoining grain boundaries （GBs） exist in steady equilibrium states.The present observation gives a clear example demonstrating that the adjoining TB can release the larger stresses residing at the junction.

关键词： Triple junction Grain boundary molecular statics High-resolution transmission electron microscopy （HRTEM）

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Efficient and Reliable Nanoindentation Simulation by Dislocation Loop Erasing Method

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Acta Mechanica Solida Sinica 2020年第5期33卷 586-599页

作者： Fei Shuang Pan Xiao Yilong Bai LNM Institute of MechanicsChinese Academy of SciencesBeijing100190China Department of Mechanical and Aerospace Engineering University of FloridaGainesvilleFL32611USA

Nanoindentation is a useful technique to measure material properties at microscopic level.However,the intrinsically multiscale nature makes it challenging for large-scale simulations to be carried out.It is shown that in molecular statics simulations of nanoindentation,the separated dislocation loops(SDLs)are trapped in simulation box which detrimentally affects the plastic behavior in the plastic zone(PZ);and the long-distance propagation of SDLs consumes much computational cost yet with little contribution to the variation of tip force.To tackle the problem,the dislocation loop erasing(DLE)method is proposed in the work to alleviate the influence of artificial boundary conditions on the SDL–PZ interaction and improve simulation efficiency.Simulation results indicate that the force–depth curves obtained from simulations with and without DLE are consistent with each other,while the method with DLE yields more reasonable results of microstructural evolution and shows better efficiency.The new method provides an alternative approach for large-scale molecular simulation of nanoindentation with reliable results and higher efficiency and also sheds lights on improving existing multiscale methods.

关键词： Nanoindentation Dislocation loops Boundary effects molecular statics

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