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Article

Atomistic Simulation of the Strain Driven Phase Transition in Pure Iron Thin Films Containing Twin Boundaries

1
School of Material Science and Engineering, Shanghai Institute of Technology, Haiquan Road 100, Shanghai 201418, China
2
School of Mechanical Engineering, Shanghai Institute of Technology, Haiquan Road 100, Shanghai 201418, China
*
Authors to whom correspondence should be addressed.
Metals 2020, 10(7), 953; https://doi.org/10.3390/met10070953
Received: 23 June 2020 / Revised: 12 July 2020 / Accepted: 14 July 2020 / Published: 15 July 2020
Using molecular dynamics (MD) simulation, the strain-induced phase transitions in pure body-centered-cubic (bcc) iron (Fe) thin films containing twin boundaries (TBs) with different TB fractions and orientations are studied. Two groups of bcc thin films with different TB-surface orientation relationships are designed. In film group 1, the (112) [ 11 1 ¯ ] TBs are perpendicular to the ( 11 1 ¯ ) free surfaces, while the (112) [ 11 1 ¯ ] TBs are parallel to the free surfaces in film group 2. We vary the TB numbers inserted into the films to study the effect of TB fraction on the phase transition. Biaxial strains are applied to the films to induce the bcc to close packed (cp) phase transition. The critical strain, at which the first phase transition takes place, decreases with the TB fraction increase in film group 1 with a perpendicular TB-surface orientation, while such a relationship is not observed in film group 2 with parallel TB-surface orientation. We focus on the free surface and TB as the nucleation positions of the new phase and the afterward growth. In addition, the dynamics of the phase transition is discussed. This work may help to understand the mechanism of phase transition in nanoscale or surface-dominant systems with pre-existing defects. View Full-Text
Keywords: solid-solid phase transition; free surface; twin boundary; thin film; molecular dynamics simulation solid-solid phase transition; free surface; twin boundary; thin film; molecular dynamics simulation
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MDPI and ACS Style

Jiang, Y.; Wang, B.; Xu, C.; Zhang, J. Atomistic Simulation of the Strain Driven Phase Transition in Pure Iron Thin Films Containing Twin Boundaries. Metals 2020, 10, 953. https://doi.org/10.3390/met10070953

AMA Style

Jiang Y, Wang B, Xu C, Zhang J. Atomistic Simulation of the Strain Driven Phase Transition in Pure Iron Thin Films Containing Twin Boundaries. Metals. 2020; 10(7):953. https://doi.org/10.3390/met10070953

Chicago/Turabian Style

Jiang, Yunqiang, Binjun Wang, Chun Xu, and Jianguo Zhang. 2020. "Atomistic Simulation of the Strain Driven Phase Transition in Pure Iron Thin Films Containing Twin Boundaries" Metals 10, no. 7: 953. https://doi.org/10.3390/met10070953

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