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Molecular Dynamics Simulation of Deformation Behavior of NiAl Nanowire Under Bending
Zhaozhao WEI, Kai LIU, Huijun LI
Chinese Journal of Computational Physics    2023, 40 (4): 425-435.   DOI: 10.19596/j.cnki.1001-246x.8594
Abstract189)   HTML21)    PDF (8099KB)(744)      

To date most studies of metallic nanowire are mainly focused on the atomistic mechanisms in tensile or compressive deformation, while little attention has been paid to the bending deformation behavior of nanowire. A full understanding of the bending properties of nanowire, however, can help improve the reliability and service life of nanodevices, particularly for the flexible and stretchable systems. In this work, we investigate the bending behavior of a NiAl nanowire on different loading conditions using molecular dynamics simulations. The NiAl nanowire under bending loads was shown to undergo elastic and plastic deformation. The bending modulus during elastic deformation was determined to be around 48.9 GPa, showing good agreement with the reported calculations. The plastic deformation, independent of temperature, strain rate and size, was produced by stress-induced martensitic transformation from B2 to L10 phases, leading to good bending ductility even under low temperature and high strain rate. Moreover, the NiAl nanowire exhibits superelasticity under bending with total recovery of deformation, which is driven by the reverse transformation from the L10 to B2 phases.

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Numerical Analyses of Direct Detonation Initiation in PDEs with a Pre-combustion Jet
MU Qian-hui, HU Zong-min, ZHAO Wei, ZHANG De-liang, JIANG Zong-lin
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2006, 23 (3): 266-272.  
Abstract322)      PDF (513KB)(1265)      
Direct onset detonation initiated by high temperature jets from a pre-combustion tube is investigated numerically. A dispersion-controlled dissipative scheme is adopted to solve Euler equations with axis-symmetric flows implemented with detailed chemical reaction kinetics of the hydrogen-oxygen mixture. For validation and verification purpose, computational results are compared with experimental results. Three regimes of direct detonation initiation, referred to as supercritical, critical and subcritical ones, are demonstrated with numerical analyses from a viewpoint of chain reactions. The regimes are affected by the PDEs geometric configuration. It is recognized that the SWACER mechanism plays an important role in the state transit of chemically reacting flows in which the gradient of chemical radicals presents properly.
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