Pressure-induced ultra-incompressibility and superhardness of carbon nitrides
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F25%3A10258678" target="_blank" >RIV/61989100:27740/25:10258678 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/25:10500262
Result on the web
<a href="https://journals.aps.org/prb/abstract/10.1103/53cc-sw28" target="_blank" >https://journals.aps.org/prb/abstract/10.1103/53cc-sw28</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/53cc-sw28" target="_blank" >10.1103/53cc-sw28</a>
Alternative languages
Result language
angličtina
Original language name
Pressure-induced ultra-incompressibility and superhardness of carbon nitrides
Original language description
The recent experimental syntheses of carbon nitrides (oP8-CN, tI14-C3N4, tI24-CN2, and hP126-C3N4) have created great scientific interest in the long-standing debate on their stability, ultra-incompressibility, and superhardness [D. Laniel et al., Adv. Mater. 36, 2308030 (2024)]. Herein, this study presents a systematic investigation of pressure-induced variations in thermodynamic and dynamic stability for these materials using high-throughput first-principles calculations. The results demonstrate that all structures transition from thermodynamic instability at ambient pressure to stability under high pressure, showing excellent agreement with experimental results. Mechanical characterization at ambient conditions reveals intrinsic ultra-incompressibility and superhard characteristics across the series, with exceptional bulk moduli (339-399 GPa) and ideal strength values (37.8-41.8 GPa). Within the maximum pressure range considered, up to 160 GPa, bulk moduli increase by 238-260% and ideal strength improves by 181-327% compared to ambient-pressure values. Analysis of bond deformation trajectories reveals that the mechanical anisotropy originates from the cooperative alignment of C-N tetrahedral units. Electronic structure analysis shows that pressure-induced charge accumulation enhances sp-orbital hybridization between C and N atoms while suppressing electronic reorganization of N lone pairs, governing structural strengthening and toughening mechanisms. These findings advance the understanding of the newly synthesized C-N superhard materials, and they provide theoretical guidance for strengthening mechanisms under extreme high pressures.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
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Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical review B
ISSN
2469-9950
e-ISSN
2469-9969
Volume of the periodical
112
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
014106
UT code for WoS article
001538305000004
EID of the result in the Scopus database
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