Phonon dispersion and thermodynamical properties in ZrB2, NbB2, and MoB2
Yükleniyor...
Dosyalar
Tarih
2010
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The structural and lattice dynamical calculations are performed on ZrB2, NbB2, and MoB2 compounds using the first-principles of total energy calculations. Generalized gradient approximations (GGA) are used to model exchange-correlation effects. Structural results of these calculations are consistent with past experimental data and other theoretical findings. Our lattice dynamical results regarding phonon dispersion curves and temperature-dependent behavior of thermodynamical properties (entropy, heat capacity, internal energy, and free energy) contribute to the existing literature on these compounds. (C) 2009 Elsevier Ltd. All rights reserved.
Açıklama
Anahtar Kelimeler
Heat Capacity, Phonons, Thermodynamic Properties
Kaynak
Solid State Communications
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
150
Sayı
09.Oct
