PSI - Issue 23

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Available online at www.sciencedirect.com Structural Integrity Procedia 00 (2019) 000 – 000 Structural Integrity Procedia 00 (2019) 000 – 000

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Procedia Structural Integrity 23 (2019) 372–377

© 2019 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the ICMSMF organizers © 201 9 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the IC MSMF organizers. Abstract In this study, we investigated the deformation n frac ure behaviors of silicon carbide (SiC), ga lium nitride (GaN) and aluminum nitride (AlN) by first-principles alculations b sed on the dens ty functional theory (DFT). Simulati s of tensile tests were car ied out f r typical i eal crystal struc ures with v rious crystal orientations under multiaxial l ading condition , and the stress-strain rela onships and the i eal strengths w re o tained. Our resu ts suggest that sev al types of fract re are pos ible accordi g to th multiaxi l loading ondition; a fracture via bond breaking is likely to occur under uniaxial and multiaxial ensile conditions, whil phase transition of crystal structure can be activated under a complex multiaxial deformation involving both tension and transverse compression. © 201 9 The Authors. Published by Elsevier B.V. This is an ope acces article under CC BY-NC-ND lic nse (http://creativecommon org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the IC MSMF organizers. 9th International Conference on Materials Structure and Micromechanics of Fracture First-Principles Analysis of Deformation and Fracture Properties of Semiconductors Atsushi Kubo a,* , Yoshitaka Umeno a a Institute of Industrial Science, The University of Tokyo, Tokyo 153-8505, Japan Abstract In this study, we investigated the deformation and fracture behaviors of silicon carbide (SiC), gallium nitride (GaN) and aluminum nitride (AlN) by first-principles calculations based on the density functional theory (DFT). Simulations of tensile tests were carried out for typical ideal crystal structures with various crystal orientations under multiaxial loading conditions, and the stress-strain relationships and the ideal strengths were obtained. Our results suggest that several types of fracture are possible according to the multiaxial loading condition; a fracture via bond breaking is likely to occur under uniaxial and multiaxial tensile conditions, while phase transition of crystal structure can be activated under a complex multiaxial deformation involving both tension and transverse compression. 9th International Conference on Materials Structure and Micromechanics of Fracture First-Principles Analysis of Deformation and Fracture Properties of Semiconductors Atsushi Kubo a,* , Yoshitaka Umeno a a Institute of Industrial Science, The University of Tokyo, Tokyo 153-8505, Japan

Keywords: Semiconductors; Ideal strength; Multiaxial loading; Fracture; Phase transition Keywords: Semiconductors; Ideal strength; Multiaxial loading; Fracture; Phase transition

Nomenclature E Nomenclature E

Elastic modulus Elast c modulus Applied tensile strain

    c  c  t c  c  t

Tensile stress along tensile direction Applied ten ile strain Tensil stres along tensile direction Ideal tensile strength under uniaxial tensile stress with transverse stresses

uniaxial tensile stress with transverse stresses

Ideal tensile strength under isotropic tension Target transverse stress multiaxial loading Ideal tensile st ength under isotropic tension Target transverse stress multiaxial loading

iso iso

* Corresponding author. Tel.: +81-3-4542-6119 ; fax: +81-3-5452-6120 . E-mail address: kubo@ulab.iis.u-tokyo.ac.jp * Corresponding a thor. Tel : +81-3-4542-6119 ; fax: +81-3-5452-6120 . E-mail address: kubo@ulab.iis.u-tokyo.ac.jp

2452-3216 © 2019 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the IC MSMF organizers. 2452-3216 © 2019 The Authors. Published by Elsevier B.V. This is an ope acces article under CC BY-NC-ND lic nse (http://creativecommon org/licenses/by-nc-nd/4.0/)

Peer-review under responsibility of the scientific committee of the IC MSMF organizers.

2452-3216 © 2019 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of the scientific committee of the ICMSMF organizers 10.1016/j.prostr.2020.01.115