Molecular dynamics simulation of TiN (001) thin films under indentation

Tao Fu; Xianghe Peng; Yinbo Zhao; Rong Sun; Shayuan Weng; Chao Feng; Zhongchang Wang

doi:10.1016/j.ceramint.2015.07.027

Molecular dynamics simulation of TiN (001) thin films under indentation

Tao Fu, Xianghe Peng, Yinbo Zhao, Rong Sun, Shayuan Weng, Chao Feng, Zhongchang Wang

Research output: Contribution to journal › Article › peer-review

36 Citations (Scopus)

Abstract

We optimize the second nearest-neighbor modified embedded atom method (2NN MEAM) potential for Ti-N system based on single-element potential of Ti and N. The potential parameters are determined by fitting cohesive energy, lattice parameters, and elastic constants of TiN with a NaCl-type structure. We also conduct MD simulation of indentation on TiN (001), aimed to gain insight into the deformation mechanism at 0 K and 300 K, and analyze in detail the microstructural evolution and bond variation. We demonstrate that the optimized potential can be applied to the Ti-N system with various phases. Moreover, we also find that dislocations and slips are generated from the contact point during indentation, yet are reluctant to migrate. In addition, hardness is found to reduce when temperature rises to room temperature owing to the enhanced migration of slips at high temperature.

Original language	English
Pages (from-to)	14078-14086
Number of pages	9
Journal	Ceramics International
Volume	41
Issue number	10
DOIs	https://doi.org/10.1016/j.ceramint.2015.07.027
Publication status	Published - 2015 Jun 12

Keywords

Indentation
MD simulation
MEAM potential
TiN film

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Process Chemistry and Technology
Surfaces, Coatings and Films
Materials Chemistry

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title = "Molecular dynamics simulation of TiN (001) thin films under indentation",

abstract = "We optimize the second nearest-neighbor modified embedded atom method (2NN MEAM) potential for Ti-N system based on single-element potential of Ti and N. The potential parameters are determined by fitting cohesive energy, lattice parameters, and elastic constants of TiN with a NaCl-type structure. We also conduct MD simulation of indentation on TiN (001), aimed to gain insight into the deformation mechanism at 0 K and 300 K, and analyze in detail the microstructural evolution and bond variation. We demonstrate that the optimized potential can be applied to the Ti-N system with various phases. Moreover, we also find that dislocations and slips are generated from the contact point during indentation, yet are reluctant to migrate. In addition, hardness is found to reduce when temperature rises to room temperature owing to the enhanced migration of slips at high temperature.",

keywords = "Indentation, MD simulation, MEAM potential, TiN film",

author = "Tao Fu and Xianghe Peng and Yinbo Zhao and Rong Sun and Shayuan Weng and Chao Feng and Zhongchang Wang",

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T1 - Molecular dynamics simulation of TiN (001) thin films under indentation

AU - Fu, Tao

AU - Peng, Xianghe

AU - Zhao, Yinbo

AU - Sun, Rong

AU - Weng, Shayuan

AU - Feng, Chao

AU - Wang, Zhongchang

PY - 2015/6/12

Y1 - 2015/6/12

N2 - We optimize the second nearest-neighbor modified embedded atom method (2NN MEAM) potential for Ti-N system based on single-element potential of Ti and N. The potential parameters are determined by fitting cohesive energy, lattice parameters, and elastic constants of TiN with a NaCl-type structure. We also conduct MD simulation of indentation on TiN (001), aimed to gain insight into the deformation mechanism at 0 K and 300 K, and analyze in detail the microstructural evolution and bond variation. We demonstrate that the optimized potential can be applied to the Ti-N system with various phases. Moreover, we also find that dislocations and slips are generated from the contact point during indentation, yet are reluctant to migrate. In addition, hardness is found to reduce when temperature rises to room temperature owing to the enhanced migration of slips at high temperature.

AB - We optimize the second nearest-neighbor modified embedded atom method (2NN MEAM) potential for Ti-N system based on single-element potential of Ti and N. The potential parameters are determined by fitting cohesive energy, lattice parameters, and elastic constants of TiN with a NaCl-type structure. We also conduct MD simulation of indentation on TiN (001), aimed to gain insight into the deformation mechanism at 0 K and 300 K, and analyze in detail the microstructural evolution and bond variation. We demonstrate that the optimized potential can be applied to the Ti-N system with various phases. Moreover, we also find that dislocations and slips are generated from the contact point during indentation, yet are reluctant to migrate. In addition, hardness is found to reduce when temperature rises to room temperature owing to the enhanced migration of slips at high temperature.

KW - Indentation

KW - MD simulation

KW - MEAM potential

KW - TiN film

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