Structural, mechanical and lattice dynamical stability of AgC and AuC compounds: A first principles study
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Tarih
2012
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
World Scientific
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Based on density functional theory, we have studied the structural stability, elastic, mechanical and lattice dynamical properties of AgC and AuC compounds for various structures: NaCl (B1), CsCl (B2), ZnS (B3), wurtzite (B4), WC (B h), NiAs (B8 1) and CdTe. Generalized gradient approximation has been used for modeling exchange-correlation effects. The second-order elastic constants and related polycrystalline properties (bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Debye temperature and sound velocities) have been calculated and discussed. We have also calculated phonon dispersion and phonon density of states of these compounds in all considered structures. According to the results, we found that, AgC compound is mechanically and dynamically stable in B8 1, B1 and B4 structures. Our results indicate that B81 and B3 are the candidate stable structures energetically, mechanically and dynamically for AgC and AuC compounds, respectively.
Açıklama
Anahtar Kelimeler
AgC, AuC, Elastic Poperties, First-principles, Lattice Dynamical Properties, Transition Metal Carbides
Kaynak
Modern Physics Letters B
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
26
Sayı
17
