Molecular dynamics simulation of plasticity in VN(001) crystals under nanoindentation with a spherical indenter

Fu, Tao; Peng, Xianghe; Wan, Chengpeng; Lin, Zijun; Chen, Xiaosheng; Hu, Ning; Wang, Zhongchang

doi:10.1016/j.apsusc.2016.09.130

Cited by 76 publications

(16 citation statements)

References 40 publications

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“…3(a), which has also been reported in the nanoindentation simulations with a spherical indenter 38, 49 or in the case involving large deformation with a cylindrical indenter 18 . To understand the mechanism for these minor platforms, the microstructures of XSC at different depths are shown in Fig.…”

Section: Resultssupporting

confidence: 71%

In-plane anisotropy and twin boundary effects in vanadium nitride under nanoindentation

Peng

Huang

et al. 2017

Sci Rep

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Twin boundaries (TBs) have been observed in and introduced into nonmetallic materials in recent years, which brought new concepts for the design of new structural materials. However, the roles of TB on the mechanical properties and strengthening/softening of transition metal nitrides remain unclear. To investigate the TB effects and the in-plane anisotropy, nanoindentations on VN (111) films with and without TB were simulated with molecular dynamics, in which a cylindrical indenter was used, and its longitudinal axis were assigned along <112> and <110>, respectively. We found that the effect of the indenter orientation is insignificant in the elastic stage, but significant in the following inelastic deformation. Different deformation mechanisms can be found for inelastic deformation, such as twinning and dislocation glide. The migration of TB can be observed, which may release the internal stress, resulting in softening; while the dislocation locking and pileup at TB can enhance the strength. We also found that the strengthening/softening induced by TB depends on the deformation mechanisms induced by indenter directions.

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Section: Resultssupporting

confidence: 71%

In-plane anisotropy and twin boundary effects in vanadium nitride under nanoindentation

Peng

Huang

et al. 2017

Sci Rep

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“…Both pure and nanocomposite VN films have been extensively explored for both structural [6,7] and functional applications [8][9][10][11][12]. The VN films exhibit pseudocapacitive behaviors through electric double-layer formation in the presence of OH − ions.…”

Section: Introductionmentioning

confidence: 99%

Electrochemical Stability Enhancement in Reactive Magnetron Sputtered VN Films upon Annealing Treatment

et al. 2019

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Vanadium nitride (VN) thin films were produced via direct-current reactive magnetron sputtering technique followed by vacuum annealing. The treatment was carried out at different temperatures for any effect on their electrochemical (EC) stability, up to 10,000 charge–discharge cycles in 0.5 M K2SO4 solution. The film surface chemistry was investigated by using X-ray photoelectron spectroscope (XPS) and cyclic voltammetry (CV) techniques. For the as-deposited film, the oxide layer formed on the VN surface was unstable upon K2SO4 immersion treatment, along with ~23% reduction in the EC capacitance. Vacuum annealing under optimized conditions, however, made the oxide layer stable with almost no capacitance loss upon cycling for up to 10,000 cycles. Annealing treatment of the VN films makes them a potential candidate for long-term use in electrochemical capacitors.

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“…MOFs have nanoscale pore structure, so it is difficult to examine the adsorption property of refrigerant in MOFs through conventional experiment and theoretical method. With the rapid development of computer technology, molecular simulation technique has been extensively applied in scientific research [16][17][18][19][20][21][22][23] . Plenty of literature suggests that, molecular simulation has become the third research means apart from experiment and theory 12,[24][25][26][27][28][29] .…”

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confidence: 99%

Molecular Simulations of Adsorption and Energy Storage of R1234yf, R1234ze(z), R134a, R32, and their Mixtures in M-MOF-74 (M = Mg, Ni) Nanoparticles

Cai

Tian

et al. 2020

Sci Rep

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The refrigerant circulation heat can be enhanced through the mutual transformation between thermal energy and surface energy during the adsorption and separation process of fluid molecules in porous materials. In this paper, the adsorption and energy storage of R1234ze(z), R1234yf, R32 and R134a, as well as their mixed refrigerants in Mg-MOF-74 and Ni-MOF-74 nanoparticles were investigated by means of molecular dynamics simulations and grand canonical Monte Carlo simulations. The results suggested that, in the case of pure refrigerant adsorption, the adsorption quantities of R32 and R134a in MOFs were higher than those of R1234yf and R1234ze(z). However, in the case of saturation adsorption, the desorption heat of R32 was lower than that of R1234yf and R1234ze(z). The addition of MOF-74 nanoparticles (NPs) could enhance the energy storage capacity of the pure refrigerant; besides, R1234yf and R1234ze(z) nanofluids had superior enhancement effect to that of R32 nanofluid. In mixed refrigerant adsorption, the adsorption quantities of R1234ze(z) and R1234yf were lower than those of R32 and R134a; with the increase in temperature, the adsorption of R1234ze(z) and R1234yf showed a gradually increasing trend, while that of R32 was gradually decreased.

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Molecular dynamics simulation of plasticity in VN(001) crystals under nanoindentation with a spherical indenter

Cited by 76 publications

References 40 publications

In-plane anisotropy and twin boundary effects in vanadium nitride under nanoindentation

In-plane anisotropy and twin boundary effects in vanadium nitride under nanoindentation

Electrochemical Stability Enhancement in Reactive Magnetron Sputtered VN Films upon Annealing Treatment

Molecular Simulations of Adsorption and Energy Storage of R1234yf, R1234ze(z), R134a, R32, and their Mixtures in M-MOF-74 (M = Mg, Ni) Nanoparticles

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