Title of article
First-principles study on stability and electronic properties of W(001), W(110) and W(111) surfaces
Author/Authors
Wang، نويسنده , , H.Y. and Wang، نويسنده , , N. and Zhang، نويسنده , , S. and Deng، نويسنده , , X.Y. and Li، نويسنده , , D.J. and Gu، نويسنده , , H.Q.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2013
Pages
5
From page
55
To page
59
Abstract
Based on Density Functional Theory (DFT), using first-principles pseudopotential plane wave method, surface relaxation, surface energy and Density of states (DOS) of metal W on low index surfaces (001), (110) and (111) were calculated. The results showed that: the relaxation and surface energy were |Δ14(110)| < |Δ14(111)| < |Δ14(001)| and Esurf(110) < Esurf (111) < Esurf(001), respectively. The surface relaxation and surface energy of W(110) were both minimum, which proved that W(110) was the most stable surface. This result was in good agreement with experimental XRD pattern. According to Density of states, the essence of the distinct stability of W(001), W(110) and W(111) was discussed further.
Keywords
surface energy , Density functional theory , Surface relaxation , Density of states
Journal title
Surface and Coatings Technology
Serial Year
2013
Journal title
Surface and Coatings Technology
Record number
1828030
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