Molecular dynamics simulation of the slip systems in VN

Fu, Tao; Peng, Xianghe; Zhao, Yinbo; Sun, Rong; Yin, Deqiang; Hu, Ning; Wang, Zhongchang

doi:10.1039/c5ra15878h

Cited by 31 publications

(9 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: 70%

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

Peng

Huang

et al. 2017

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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: 70%

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

Peng

Huang

et al. 2017

Sci Rep

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“…These energy barriers are related to many factors, such as phase transition, crystal growth, plastic deformation, dislocation glides and twin interactions. [34][35][36] Fig . 7 shows the GSF energies of the two kinds of interfaces with displacements along <110> and <112> directions, in which the GSF energies of bulk diamond and c-BN are also presented for comparison.…”

Section: Gsf Energies Of Interfacesmentioning

confidence: 99%

Atomic structure, electronic properties and generalized stacking fault energy of diamond/c-BN multilayer

et al. 2017

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“…Then, the sample is relaxed at 10 K using a Nose-Hoover (NPT) thermostat for 40 ps to reach a thermal equilibrium state. To our knowledge [ 30 , 31 , 32 , 33 , 34 ], the relaxation time of 40 ps is sufficiently long for a sample to an equilibration state. For example, Fu et al [ 33 ] relaxed the nanotwinned vanadium nitride at T = 300 K for 30 ps.…”

Section: Methodsmentioning

confidence: 99%

Investigation of Interaction between Dislocation Loop and Coherent Twin Boundary in BCC Ta Film during Nanoindentation

et al. 2017

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In this work, the interaction between dislocation loop (DL) and coherent twin boundary (CTB) in a body-centered cubic (BCC) tantalum (Ta) film during nanoindentation was investigated with molecular dynamics (MD) simulation. The formation and propagation of <111> full DLs in the nanotwinned (nt) Ta film during the indentation was observed, and it was found that CTB can strongly affect the stress distribution in the Ta film, and thus change the motion and type of dislocations. There are three kinds of mechanisms for the interaction between DL and CTB in a twinned BCC Ta film: (i) dislocation absorption, (ii) dislocation desorption, and (iii) direct slip transmission. The nucleation of twin boundary dislocations and the formation of the steps in CTB were also observed during the indentation. The mechanisms presented in this work can provide atomic images for understanding the plastic deformation of BCC metals with mirror-symmetry grain boundary structures, and provide available information for the evaluation and design of high-performance nt BCC metallic thin film coatings.

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Molecular dynamics simulation of the slip systems in VN

Abstract: We calculate the generalized stacking fault energies along different slip directions in various slip planes of VN and found that the 〈110〉 directions show the lowest maximum stacking fault energies.

Cited by 31 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

Atomic structure, electronic properties and generalized stacking fault energy of diamond/c-BN multilayer

Investigation of Interaction between Dislocation Loop and Coherent Twin Boundary in BCC Ta Film during Nanoindentation

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