Molecular dynamics simulation of VN thin films under indentation

Fu, Tao; Peng, Xianghe; Huang, Cheng; Yin, Deqiang; Li, Qibin; Wang, Zhongchang

doi:10.1016/j.apsusc.2015.09.024

Cited by 62 publications

(18 citation statements)

References 45 publications

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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] .…”

mentioning

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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mentioning

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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“…Next, the thin films interacted with an ideal spherical indenter with radius of 2 nm at a constant velocity of 50 m/s in -axis to obtain the load-depth (loading and unloading) curves. The parameter of radius and the impact velocity had been studied in another paper [6]. The load-depth is 1.6∼2.2 nm for each thin film.…”

Section: Nanoindentation Of Thin Filmsmentioning

confidence: 99%

“…However, the micromechanisms of NMLCs are difficult to reveal by these experiments. Therefore, analytical models [4] and numerical methods [5][6][7] were used to cover the shortage of experimental measurement.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Nanoindentation of Cu/Au Thin Films at Different Temperatures

Huang

et al. 2016

Journal of Nanomaterials

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Two methods, deposition method and ideal modeling based on lattice constant, are used to prepare three modulation periods’ (1.8 nm Cu/3.6 nm Au, 2.7 nm Cu/2.7 nm Au, and 3.6 nm Cu/1.8 nm Au) thin films for nanoindentation at different temperatures. The results show that the temperature will weaken the hardness of thin films. The deposition method and the formation of coherent interface will result in a lot of defects in thin films. These defects can reduce the residual stress in the thin films which is caused by the external force. The proposed system will provide potential benefits in designing the microstructures for thin films.

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“…EAM is effective for predicting material properties such as thermal expansion, melting temperatures, phase transformations, surface energies and vacancy formation energies, and simulation of structural behaviors such as grain boundaries and dislocations [17]. Besides the aforementioned MD simulations, MD is widely applied to low-dimensional systems such as nanowires [18][19][20][21], thin films [22,23] and nanoparticles [24][25][26], which indicates that EAM is capable to apply to lowdimensional systems. Therefore, EAM is employed in this study.…”

Section: Introductionmentioning

confidence: 99%

Atomistic modeling of resistivity evolution of copper nanoparticle in intense pulsed light sintering process

Meng

Zhang

Yang

et al. 2019

Physica B: Condensed Matter

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In this work, the intense pulsed light (IPL) sintering process of copper nanoparticle ink is simulated using molecular dynamics (MD) method. First, the neck size growth between the two copper nanoparticles during the IPL sintering process is computed. The resultant electrical resistivity is then calculated by substituting the neck size into the Reimann-Weber formula. Overall, a rapid decrease of electric resistivity is observed in the beginning of the sintering, which is caused by quick neck size growth, followed by a gradually decrease of resistivity. In addition, the correlation of the simulated temperature dependent resistivity is similar to that of the experimentally measured resistivity. The MD model is an effective tool for designers to optimize the IPL sintering process.

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Molecular dynamics simulation of VN thin films under indentation

Cited by 62 publications

References 45 publications

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

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

Molecular Dynamics Simulation of Nanoindentation of Cu/Au Thin Films at Different Temperatures

Atomistic modeling of resistivity evolution of copper nanoparticle in intense pulsed light sintering process

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