Prediction of residual stress in multilayered coatings with a linearly elastic model incorporating density functional theory calculations

Yin Deqiang , Xianghe Peng, Yi Qin, Zhongchang Wang

Research output: Contribution to journalArticle

Abstract

Local residual stress fields often influence and even govern some of the mechanical properties of multilayered coatings at nanoscale. An approach is developed for the evaluation of the local residual stress with the representative volume element (RVE) of a multilayered coating and the concept of lattice mismatch between neighboring layers, incorporating high-precision density functional theory calculations. The calculated results are in good agreement with experimental reports, even if each individual host constituent is assumed linearly elastic, demonstrating the validity of the proposed approach in the evaluation of the residual stress. In addition, it is found that lattice mismatch is a reasonable key factor to account for the extremely large residual stress in multilayered transitional metal-nitride coatings.
Original languageEnglish
Pages (from-to)65-78
Number of pages14
JournalJournal of Multiscale Modelling
Volume3
Issue number1-2
DOIs
Publication statusPublished - Mar 2011

Fingerprint

Residual Stress
Density Functional
Coating
Density functional theory
Residual stresses
Linearly
Coatings
Lattice mismatch
Prediction
Nitrides
Evaluation
Stress Field
Model
Mechanical Properties
Metals
Mechanical properties

Keywords

  • surface coating
  • residual stress
  • linearly-elastic model
  • DFT calculations

Cite this

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abstract = "Local residual stress fields often influence and even govern some of the mechanical properties of multilayered coatings at nanoscale. An approach is developed for the evaluation of the local residual stress with the representative volume element (RVE) of a multilayered coating and the concept of lattice mismatch between neighboring layers, incorporating high-precision density functional theory calculations. The calculated results are in good agreement with experimental reports, even if each individual host constituent is assumed linearly elastic, demonstrating the validity of the proposed approach in the evaluation of the residual stress. In addition, it is found that lattice mismatch is a reasonable key factor to account for the extremely large residual stress in multilayered transitional metal-nitride coatings.",
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Prediction of residual stress in multilayered coatings with a linearly elastic model incorporating density functional theory calculations. / Deqiang , Yin; Peng, Xianghe; Qin, Yi; Wang, Zhongchang.

In: Journal of Multiscale Modelling, Vol. 3, No. 1-2, 03.2011, p. 65-78.

Research output: Contribution to journalArticle

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AB - Local residual stress fields often influence and even govern some of the mechanical properties of multilayered coatings at nanoscale. An approach is developed for the evaluation of the local residual stress with the representative volume element (RVE) of a multilayered coating and the concept of lattice mismatch between neighboring layers, incorporating high-precision density functional theory calculations. The calculated results are in good agreement with experimental reports, even if each individual host constituent is assumed linearly elastic, demonstrating the validity of the proposed approach in the evaluation of the residual stress. In addition, it is found that lattice mismatch is a reasonable key factor to account for the extremely large residual stress in multilayered transitional metal-nitride coatings.

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