Origin of the low compressibility in hard nitride spinels

P. Mori-Sánchez, M. Marqués, A. Beltrán, Jianzhong Jiang, Leif Gerward, J. M. Recio

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Abstract

A microscopic investigation of first-principles electron densities of gamma-A(3)N(4) (A:C,Si,Ge) spinels reveals a clear relationship between the compressibility and the chemical bonding of these materials. Three striking findings emanate from this analysis: (i) the chemical graph is governed by a network of highly directional strong bonds with covalent character in gamma-C3N4 and different degrees of ionic polarization in gamma-Si3N4 and gamma-Ge3N4, (ii) nitrogen is the lowest compressible atom controlling the trend in the bulk modulus of the solids, and (iii) the group-IV counterions show strong site dependent compressibilities enhancing the difficulty in the synthesis of the spinel phases of these nitrides.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume68
Issue number6
Pages (from-to)064115
ISSN0163-1829
DOIs
Publication statusPublished - 2003

Bibliographical note

Copyright (2003) American Physical Society.

Keywords

  • SOLIDS
  • MODULI
  • CARBON NITRIDE
  • PHASE
  • CUBIC SILICON-NITRIDE
  • SI3N4

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