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Title: Anomalous stress response of ultrahard WBn compounds

Boron-rich tungsten borides are premier prototypes of a new class of ultrahard compounds. Here, we show by first-principles calculations that their stress-strain relations display surprisingly diverse and anomalous behavior under a variety of loading conditions. Most remarkable is the dramatically changing bonding configurations and deformation modes with rising boron concentration in WBn (n=2, 3, 4), resulting in significantly different stress responses and unexpected indentation strength variations. This novel phenomenon stems from the peculiar structural arrangements in tungsten borides driven by boron’s ability to form unusually versatile bonding states. Our results elucidate the intriguing deformation mechanisms that define a distinct type of ultrahard material. Here, these new insights underscore the need to explore unconventional structure-property relations in a broad range of transition-metal light-element compounds.
Authors:
 [1] ;  [2] ;  [3] ;  [3] ;  [4]
  1. Jilin Univ., Changchun (China); Univ. of Nevada, Las Vegas, NV (United States)
  2. Changchun Univ. of Science and Technology, Changchun (China); Univ. of Nevada, Las Vegas, NV (United States)
  3. Jilin Univ., Changchun (China)
  4. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
OSTI Identifier:
1332449
Grant/Contract Number:
NA0001982
Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 115; Journal Issue: 18; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Research Org:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY