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Title: Picosecond amorphization of SiO 2 stishovite under tension

Abstract

It is extremely difficult to realize two conflicting properties—high hardness and toughness—in one material. Nano-polycrystalline stishovite, recently synthesized from Earth-abundant silica glass, proved to be a super-hard, ultra-tough material, which could provide sustainable supply of high-performance ceramics. Our quantum molecular dynamics simulations show that stishovite amorphizes rapidly on the order of picosecond under tension in front of a crack tip. We find a displacive amorphization mechanism that only involves short-distance collective motions of atoms, thereby facilitating the rapid transformation. The two-step amorphization pathway involves an intermediate state akin to experimentally suggested “high-density glass polymorphs” before eventually transforming to normal glass. The rapid amorphization can catch up with, screen, and self-heal a fast-moving crack. This new concept of fast amorphization toughening likely operates in other pressure-synthesized hard solids.

Authors:
 [1];  [2];  [3];  [4];  [4];  [5];  [2]; ORCiD logo [4]; ORCiD logo [3]
  1. Univ. of Southern California, Los Angeles, CA (United States); Kumamoto Univ. (Japan)
  2. Kumamoto Univ. (Japan)
  3. Tokyo Inst. of Technology (Japan)
  4. Univ. of Southern California, Los Angeles, CA (United States)
  5. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
Publication Date:
Research Org.:
Univ. of Southern California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1536830
Grant/Contract Number:  
FG02-04ER46130
Resource Type:
Accepted Manuscript
Journal Name:
Science Advances
Additional Journal Information:
Journal Volume: 3; Journal Issue: 5; Journal ID: ISSN 2375-2548
Publisher:
AAAS
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Misawa, Masaaki, Ryuo, Emina, Yoshida, Kimiko, Kalia, Rajiv K., Nakano, Aiichiro, Nishiyama, Norimasa, Shimojo, Fuyuki, Vashishta, Priya, and Wakai, Fumihiro. Picosecond amorphization of SiO2 stishovite under tension. United States: N. p., 2017. Web. doi:10.1126/sciadv.1602339.
Misawa, Masaaki, Ryuo, Emina, Yoshida, Kimiko, Kalia, Rajiv K., Nakano, Aiichiro, Nishiyama, Norimasa, Shimojo, Fuyuki, Vashishta, Priya, & Wakai, Fumihiro. Picosecond amorphization of SiO2 stishovite under tension. United States. doi:10.1126/sciadv.1602339.
Misawa, Masaaki, Ryuo, Emina, Yoshida, Kimiko, Kalia, Rajiv K., Nakano, Aiichiro, Nishiyama, Norimasa, Shimojo, Fuyuki, Vashishta, Priya, and Wakai, Fumihiro. Fri . "Picosecond amorphization of SiO2 stishovite under tension". United States. doi:10.1126/sciadv.1602339. https://www.osti.gov/servlets/purl/1536830.
@article{osti_1536830,
title = {Picosecond amorphization of SiO2 stishovite under tension},
author = {Misawa, Masaaki and Ryuo, Emina and Yoshida, Kimiko and Kalia, Rajiv K. and Nakano, Aiichiro and Nishiyama, Norimasa and Shimojo, Fuyuki and Vashishta, Priya and Wakai, Fumihiro},
abstractNote = {It is extremely difficult to realize two conflicting properties—high hardness and toughness—in one material. Nano-polycrystalline stishovite, recently synthesized from Earth-abundant silica glass, proved to be a super-hard, ultra-tough material, which could provide sustainable supply of high-performance ceramics. Our quantum molecular dynamics simulations show that stishovite amorphizes rapidly on the order of picosecond under tension in front of a crack tip. We find a displacive amorphization mechanism that only involves short-distance collective motions of atoms, thereby facilitating the rapid transformation. The two-step amorphization pathway involves an intermediate state akin to experimentally suggested “high-density glass polymorphs” before eventually transforming to normal glass. The rapid amorphization can catch up with, screen, and self-heal a fast-moving crack. This new concept of fast amorphization toughening likely operates in other pressure-synthesized hard solids.},
doi = {10.1126/sciadv.1602339},
journal = {Science Advances},
number = 5,
volume = 3,
place = {United States},
year = {2017},
month = {5}
}

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Works referenced in this record:

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Projector augmented-wave method
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From ultrasoft pseudopotentials to the projector augmented-wave method
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