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  • The paper deals with characteristics of a wide range of ternary and quaternary metal nitrides (M = Ti, Zr, Hf, V, Nb or Ta) of various compositions. We focus on the formation energies (E_form), bulk moduli (B), shear moduli (G) and a difference of B and G from the weighted average of B and G of binary metal nitrides (dB and dG). We show numerous monotonous dependencies, and identify exceptions to them. For elastic moduli of M1M2N we find that dB decreases (down to -19 GPa) and dG increases (up to 20 GPa) with increasing difference between atomic radii of M1 and M2. E_form of M1M2N increases with increasing difference between atomic radii and electronegativities of M1 and M2. The lowest E_form values were observed for Ta-containing compositions, and the difference between E_form of TaM1M2N and M1M2N is more significant for lower atomic radius and higher electronegativity of M1 and M2. The phenomena shown can be tested experimentally, and examined for even wider range of materials.
  • The paper deals with characteristics of a wide range of ternary and quaternary metal nitrides (M = Ti, Zr, Hf, V, Nb or Ta) of various compositions. We focus on the formation energies (E_form), bulk moduli (B), shear moduli (G) and a difference of B and G from the weighted average of B and G of binary metal nitrides (dB and dG). We show numerous monotonous dependencies, and identify exceptions to them. For elastic moduli of M1M2N we find that dB decreases (down to -19 GPa) and dG increases (up to 20 GPa) with increasing difference between atomic radii of M1 and M2. E_form of M1M2N increases with increasing difference between atomic radii and electronegativities of M1 and M2. The lowest E_form values were observed for Ta-containing compositions, and the difference between E_form of TaM1M2N and M1M2N is more significant for lower atomic radius and higher electronegativity of M1 and M2. The phenomena shown can be tested experimentally, and examined for even wider range of materials. (en)
Title
  • Trends in formation energies and elastic moduli of ternary and quaternary transition metal nitrides
  • Trends in formation energies and elastic moduli of ternary and quaternary transition metal nitrides (en)
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  • Trends in formation energies and elastic moduli of ternary and quaternary transition metal nitrides
  • Trends in formation energies and elastic moduli of ternary and quaternary transition metal nitrides (en)
skos:notation
  • RIV/49777513:23520/13:43918899!RIV14-MSM-23520___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(ED1.1.00/02.0090), P(GAP108/12/0393)
http://linked.open...iv/cisloPeriodika
  • 21
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  • 111777
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  • RIV/49777513:23520/13:43918899
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  • shear modulus; bulk modulus; nanocomposite; solid solution; formation energy; metal nitrides (en)
http://linked.open.../riv/klicoveSlovo
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  • US - Spojené státy americké
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  • [DC995F44530E]
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  • JOURNAL OF MATERIALS SCIENCE
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  • 48
http://linked.open...iv/tvurceVysledku
  • Houška, Jiří
  • Petrman, Vít
http://linked.open...ain/vavai/riv/wos
  • 000323249500034
issn
  • 0022-2461
number of pages
http://bibframe.org/vocab/doi
  • 10.1007/s10853-013-7582-4
http://localhost/t...ganizacniJednotka
  • 23520
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