# A multiscale coupled finite-element and phase-field framework to modeling stressed grain growth in polycrystalline thin films

## Abstract

A previously-developed finite-deformation- and crystal-elasticity-based constitutive theory for stressed grain growth in cubic polycrystalline bodies has been augmented to include a description of excess surface energy and grain-growth stagnation mechanisms through the use of surface effect state variables in a thermodynamically-consistent manner. The constitutive theory was also implemented into a multiscale coupled finite-element and phase-field computational framework. With the material parameters in the constitutive theory suitably calibrated, our three-dimensional numerical simulations show that the constitutive model is able to accurately predict the experimentally-determined evolution of crystallographic texture and grain size statistics in polycrystalline copper thin films deposited on polyimide substrate and annealed at high-homologous temperatures. In particular, our numerical analyses show that the broad texture transition observed in the annealing experiments of polycrystalline thin films is caused by grain growth stagnation mechanisms. - Graphical abstract: - Highlights: • Developing a theory for stressed grain growth in polycrystalline thin films. • Implementation into a multiscale coupled finite-element and phase-field framework. • Quantitative reproduction of the experimental grain growth data by simulations. • Revealing the cause of texture transition to be due to the stagnation mechanisms.

- Authors:

- Department of Mechanical Engineering, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of)
- (Germany)
- Department of Mechanical & Materials Engineering, Universiti Kebangsaan Malaysia (UKM), Bangi 43600 (Malaysia)
- Division of Computational Mechanics, Ton Duc Thang University, Ho Chi Minh City (Viet Nam)
- (Viet Nam)

- Publication Date:

- OSTI Identifier:
- 22622226

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Computational Physics

- Additional Journal Information:
- Journal Volume: 327; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9991

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANNEALING; COMPUTERIZED SIMULATION; CRYSTALLOGRAPHY; DEFORMATION; ELASTICITY; FINITE ELEMENT METHOD; GRAIN GROWTH; GRAIN SIZE; NUMERICAL ANALYSIS; POLYCRYSTALS; STAGNATION; STRESSES; SUBSTRATES; SURFACE ENERGY; SURFACES; TEXTURE; THIN FILMS; THREE-DIMENSIONAL CALCULATIONS

### Citation Formats

```
Jamshidian, M., E-mail: jamshidian@cc.iut.ac.ir, Institute of Structural Mechanics, Bauhaus-University Weimar, Marienstrasse 15, 99423 Weimar, Thamburaja, P., E-mail: prakash.thamburaja@gmail.com, Rabczuk, T., E-mail: timon.rabczuk@tdt.edu.vn, and Faculty of Civil Engineering, Ton Duc Thang University, Ho Chi Minh City.
```*A multiscale coupled finite-element and phase-field framework to modeling stressed grain growth in polycrystalline thin films*. United States: N. p., 2016.
Web. doi:10.1016/J.JCP.2016.09.061.

```
Jamshidian, M., E-mail: jamshidian@cc.iut.ac.ir, Institute of Structural Mechanics, Bauhaus-University Weimar, Marienstrasse 15, 99423 Weimar, Thamburaja, P., E-mail: prakash.thamburaja@gmail.com, Rabczuk, T., E-mail: timon.rabczuk@tdt.edu.vn, & Faculty of Civil Engineering, Ton Duc Thang University, Ho Chi Minh City.
```*A multiscale coupled finite-element and phase-field framework to modeling stressed grain growth in polycrystalline thin films*. United States. doi:10.1016/J.JCP.2016.09.061.

```
Jamshidian, M., E-mail: jamshidian@cc.iut.ac.ir, Institute of Structural Mechanics, Bauhaus-University Weimar, Marienstrasse 15, 99423 Weimar, Thamburaja, P., E-mail: prakash.thamburaja@gmail.com, Rabczuk, T., E-mail: timon.rabczuk@tdt.edu.vn, and Faculty of Civil Engineering, Ton Duc Thang University, Ho Chi Minh City. Thu .
"A multiscale coupled finite-element and phase-field framework to modeling stressed grain growth in polycrystalline thin films". United States. doi:10.1016/J.JCP.2016.09.061.
```

```
@article{osti_22622226,
```

title = {A multiscale coupled finite-element and phase-field framework to modeling stressed grain growth in polycrystalline thin films},

author = {Jamshidian, M., E-mail: jamshidian@cc.iut.ac.ir and Institute of Structural Mechanics, Bauhaus-University Weimar, Marienstrasse 15, 99423 Weimar and Thamburaja, P., E-mail: prakash.thamburaja@gmail.com and Rabczuk, T., E-mail: timon.rabczuk@tdt.edu.vn and Faculty of Civil Engineering, Ton Duc Thang University, Ho Chi Minh City},

abstractNote = {A previously-developed finite-deformation- and crystal-elasticity-based constitutive theory for stressed grain growth in cubic polycrystalline bodies has been augmented to include a description of excess surface energy and grain-growth stagnation mechanisms through the use of surface effect state variables in a thermodynamically-consistent manner. The constitutive theory was also implemented into a multiscale coupled finite-element and phase-field computational framework. With the material parameters in the constitutive theory suitably calibrated, our three-dimensional numerical simulations show that the constitutive model is able to accurately predict the experimentally-determined evolution of crystallographic texture and grain size statistics in polycrystalline copper thin films deposited on polyimide substrate and annealed at high-homologous temperatures. In particular, our numerical analyses show that the broad texture transition observed in the annealing experiments of polycrystalline thin films is caused by grain growth stagnation mechanisms. - Graphical abstract: - Highlights: • Developing a theory for stressed grain growth in polycrystalline thin films. • Implementation into a multiscale coupled finite-element and phase-field framework. • Quantitative reproduction of the experimental grain growth data by simulations. • Revealing the cause of texture transition to be due to the stagnation mechanisms.},

doi = {10.1016/J.JCP.2016.09.061},

journal = {Journal of Computational Physics},

issn = {0021-9991},

number = ,

volume = 327,

place = {United States},

year = {2016},

month = {12}

}