Proposed mechanism of HCP → FCC phase transition in titianium through first principles calculation and experiments

Jia Xi Yang; Heng Lv Zhao; Hao Ran Gong; Min Song; Qing Qiang Ren

doi:10.1038/s41598-018-20257-9

Proposed mechanism of HCP → FCC phase transition in titianium through first principles calculation and experiments

Jia Xi Yang
, Heng Lv Zhao
, Hao Ran Gong
, Min Song
, Qing Qiang Ren

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

103 Scopus citations

Abstract

By means of first principles calculation and experiments, a detailed mechanism is proposed to include the stages of slip, adjustment, and expansion for the HCP → FCC phase transformation with the prismatic relation of 1010 110_fcc 10 1 0 hcp 1 1 0 fcc and [0001] [001]_fcc [0001] hcp [001] fcc in titanium. It is revealed that the formation of four FCC layers is preferable after the slip of Shockley partial dislocations of 1/6 langle 1bar210rangle (1 2 10) on 1010 10 1 0 planes, and that the adjustment of interplanar spacing and the volume expansion are energetically favorable and could happen spontaneously without any energy barrier. It is also found that the transformed FCC lattice first follows the c/a ratio (1.583) of HCP and then becomes an ideal FCC structure (c/a = 2). The proposed mechanism could not only provide a deep understanding to the process of HCP → FCC prismatic transformation in titanium, but also clarify the controversy regarding volume expansion of HCP-FCC phase transition of titanium in the literature.

Original language	English
Article number	1992
Journal	Scientific Reports
Volume	8
Issue number	1
DOIs	https://doi.org/10.1038/s41598-018-20257-9
State	Published - Dec 1 2018
Externally published	Yes

Funding

This project is supported by State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China.

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10.1038/s41598-018-20257-9

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title = "Proposed mechanism of HCP → FCC phase transition in titianium through first principles calculation and experiments",

abstract = "By means of first principles calculation and experiments, a detailed mechanism is proposed to include the stages of slip, adjustment, and expansion for the HCP → FCC phase transformation with the prismatic relation of 1010 110fcc 10 1 0 hcp 1 1 0 fcc and [0001] [001]fcc [0001] hcp [001] fcc in titanium. It is revealed that the formation of four FCC layers is preferable after the slip of Shockley partial dislocations of 1/6 langle 1bar210rangle (1 2 10) on 1010 10 1 0 planes, and that the adjustment of interplanar spacing and the volume expansion are energetically favorable and could happen spontaneously without any energy barrier. It is also found that the transformed FCC lattice first follows the c/a ratio (1.583) of HCP and then becomes an ideal FCC structure (c/a = 2). The proposed mechanism could not only provide a deep understanding to the process of HCP → FCC prismatic transformation in titanium, but also clarify the controversy regarding volume expansion of HCP-FCC phase transition of titanium in the literature.",

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AU - Yang, Jia Xi

AU - Zhao, Heng Lv

AU - Gong, Hao Ran

AU - Song, Min

AU - Ren, Qing Qiang

PY - 2018/12/1

Y1 - 2018/12/1

N2 - By means of first principles calculation and experiments, a detailed mechanism is proposed to include the stages of slip, adjustment, and expansion for the HCP → FCC phase transformation with the prismatic relation of 1010 110fcc 10 1 0 hcp 1 1 0 fcc and [0001] [001]fcc [0001] hcp [001] fcc in titanium. It is revealed that the formation of four FCC layers is preferable after the slip of Shockley partial dislocations of 1/6 langle 1bar210rangle (1 2 10) on 1010 10 1 0 planes, and that the adjustment of interplanar spacing and the volume expansion are energetically favorable and could happen spontaneously without any energy barrier. It is also found that the transformed FCC lattice first follows the c/a ratio (1.583) of HCP and then becomes an ideal FCC structure (c/a = 2). The proposed mechanism could not only provide a deep understanding to the process of HCP → FCC prismatic transformation in titanium, but also clarify the controversy regarding volume expansion of HCP-FCC phase transition of titanium in the literature.

AB - By means of first principles calculation and experiments, a detailed mechanism is proposed to include the stages of slip, adjustment, and expansion for the HCP → FCC phase transformation with the prismatic relation of 1010 110fcc 10 1 0 hcp 1 1 0 fcc and [0001] [001]fcc [0001] hcp [001] fcc in titanium. It is revealed that the formation of four FCC layers is preferable after the slip of Shockley partial dislocations of 1/6 langle 1bar210rangle (1 2 10) on 1010 10 1 0 planes, and that the adjustment of interplanar spacing and the volume expansion are energetically favorable and could happen spontaneously without any energy barrier. It is also found that the transformed FCC lattice first follows the c/a ratio (1.583) of HCP and then becomes an ideal FCC structure (c/a = 2). The proposed mechanism could not only provide a deep understanding to the process of HCP → FCC prismatic transformation in titanium, but also clarify the controversy regarding volume expansion of HCP-FCC phase transition of titanium in the literature.

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M1 - 1992

ER -

Proposed mechanism of HCP → FCC phase transition in titianium through first principles calculation and experiments

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