Structural, electronic and mechanical properties of W1-xTcxB2 alloys
Yükleniyor...
Tarih
2013
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pergamon-Elsevier Science
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
A detailed theoretical study of the structural, elastic and electronic properties of W1-xTcxB2 (x=0.1 similar to 0.9) alloys is carried out by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient approximation (GGA). The most stable structure is found as W0.9Tc0.1B2 due to the lowest formation energy value and Band filling theory. Furthermore, the band structural and density of states (DOS) are computed for each composition x (0.1 similar to 0.9). The elastic constants of W1-xTcxB2 for all x composition are obtained, then the secondary results such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and hardness of polycrystalline aggregates are derived, and the relevant mechanical properties are also discussed. Moreover, we have predicted that W0.9Tc0.1B2 alloy is potential superhard material.
Açıklama
Anahtar Kelimeler
Disordered Systems, Elasticity, Electronic Band Structure, Mechanical Properties
Kaynak
Solid State Sciences
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
171
