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Spin Polarization of Mn Enhances Grain Boundary Sliding in Mg

19 Pages Posted: 6 Apr 2021 Publication Status: Under Review

See all articles by Vei Wang

Vei Wang

Xi’an University of Technology - Department of Applied Physics

Jun-Ping Du

Kyoto University - Center for the Element Strategy Initiative for Structural Materials (ESISM)

Hidetoshi Somekawa

National Institute for Materials Science - Research Center for Structural Materials; Kyoto University - Center for Elements Strategy Initiative for Structural Materials (ESISM)

Shigenobu Ogata

Osaka University - Department of Mechanical Science and Bioengineering; Kyoto University - Center for Elements Strategy Initiative for Structural Materials (ESISM)

W. T. Geng

National Institute for Materials Science

Abstract

Segregation of rare earth alloying elements are known to segregate to grain boundaries in Mg and suppress grain boundary sliding via strong chemical bonds. Segregation of Mn, however, has recently been found to enhance grain boundary sliding in Mg and thereby boosting its ductility. Taking the Mg (-2114) twin boundary as an example, we have performed a first-principles comparative study on the segregation and chemical bonding of Y, Zn, and Mn at this boundary. We find that both Y-4d and Mn-3d states hybridize with the Mg-3sp states, while Zn-Mg bonding is characterized by charge transfer only. Strong spin-polarization of Mn pushes the up-spin 3d states down, leading to less anisotropic Mn-Mg bonds with more delocalized charge distribution at the twin boundary, and thus promotes grain boundary plasticity, e.g., grain boundary sliding.

Suggested Citation

Wang, Vei and Du, Jun-Ping and Somekawa, Hidetoshi and Ogata, Shigenobu and Geng, W. T., Spin Polarization of Mn Enhances Grain Boundary Sliding in Mg. Available at SSRN: https://ssrn.com/abstract=3820201 or http://dx.doi.org/10.2139/ssrn.3820201

Vei Wang

Xi’an University of Technology - Department of Applied Physics ( email )

1200 Mailbox, 58 Yanxiang Road
Xi'an, Shaanxi 710054
China

Jun-Ping Du

Kyoto University - Center for the Element Strategy Initiative for Structural Materials (ESISM) ( email )

Yoshida-Honmachi
Sakyo-ku
Kyoto, 606-8501
Japan

Hidetoshi Somekawa

National Institute for Materials Science - Research Center for Structural Materials ( email )

Tsukuba
Japan

Kyoto University - Center for Elements Strategy Initiative for Structural Materials (ESISM) ( email )

Kyoto
Japan

Shigenobu Ogata

Osaka University - Department of Mechanical Science and Bioengineering ( email )

Osaka
Japan

Kyoto University - Center for Elements Strategy Initiative for Structural Materials (ESISM) ( email )

Kyoto
Japan

W. T. Geng (Contact Author)

National Institute for Materials Science

Tsukuba, 305-0047
Japan

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