Atomic simulation of the point defects in three low-index surfaces of BCC transition metals with the MAEAM

2007 ◽  
Vol 39 (6) ◽  
pp. 542-546
Author(s):  
Jian-Min Zhang ◽  
Yan-Ni Wen ◽  
Ke-Wei Xu
Keyword(s):  
Transition Metals ◽  
Point Defects ◽  
Atomic Simulation

Atomic simulation of the vacancies in BCC metals with MAEAM

Open Physics ◽  
2006 ◽  
Vol 4 (4) ◽  
Author(s):  
Jian-Min Zhang ◽  
Yan-Ni Wen ◽  
Ke-Wei Xu
Keyword(s):  
Binding Energy ◽  
Transition Metals ◽  
Alkali Metals ◽  
Formation Energy ◽  
Nearest Neighbor ◽  
Embedded Atom Method ◽  
Atomic Simulation ◽  
Bcc Metals ◽  
Embedded Atom ◽  
Favorable Configuration

AbstractThe formation energy of the mono-vacancy and both the formation energy and binding energy of the di-and tri-vacancy in BCC alkali metals and transition metals have been calculated by using the modified analytical embedded-atom method (MAEAM). The formation energy of each type of configuration of the vacancies in the alkali metals is much lower than that in the transition metals. From minimum of the formation energy or maximum of the binding energy, the favorable configuration of the di-vacancy and tri-vacancy respectively is the first-nearest-neighbor (FN) or second-nearest-neighbor (SN) di-vacancy and the [112] tri-vacancy constructed by two first-and one second-nearest-neighbor vacancies. It is indicated that there is a concentration tendency for vacancies in BCC metals.

scholarly journals Analysis of Defect Subsystem ZnSe, Doped with Transition Metals (Co, Ni)

2015 ◽  
Vol 16 (4) ◽  
pp. 716-721
Author(s):  
L.I. Nykyruy ◽  
V.V. Prokopiv ◽  
M.P. Levkun ◽  
A.V. Lysak
Keyword(s):  
Transition Metals ◽  
Point Defects

The crystal-quasichemical formulae of doping at the Crystals n-ZnSе:Cо(Ni) аnd p-ZnSе:Cо(Ni) are suggested. The dependence on point defects concentration, on free chargecarrier concentration and Hall concentration of the degree of nonstoichiometry (α, β) are calculated.

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