Simple Theoretical Estimates of the Schottky Constants and Virtual‐Enthalpies of Single Vacancy Formation in Zinc‐Blende and Wurtzite Type Semiconductors

1975 ◽  
Vol 122 (3) ◽  
pp. 419-422 ◽  
Author(s):  
J. A. Van Vechten
Keyword(s):  
Vacancy Formation ◽  
Single Vacancy ◽  
Zinc Blende

scholarly journals Study of the surface relaxation and single vacancy formation in very thin Cu (001) film by using MAEAM

Open Physics ◽  
2014 ◽  
Vol 12 (8) ◽  
Author(s):  
Yan-Ni Wen
Keyword(s):  
Surface Energy ◽  
Md Simulation ◽  
Vacancy Formation ◽  
Surface Relaxation ◽  
Single Vacancy

AbstractThe surface relaxation and the formation of a single vacancy in very thin Cu (001) film formed by 2 ∼ 14 atomic layers have been studied by using MAEAM and MD simulation. For the surface relaxtion, the highest surface energy is in the l = 2 atomic layers. The multilayer relaxation mainly occurs between the first two atomic layers, and the maximum contractive displacement is obtained in the very thin Cu (001) film formed by l = 3 atomic layers. For the vacancy formed in l′ = 1 of the very thin Cu (001) film formed by l = 2 ∼ 14 layers, the most difficult site in the film formed by l = 3 atomic layers.

Atomic Diffusion in the (001) Surface of Cu3Ag Ordered Alloy

2013 ◽  
Vol 680 ◽  
pp. 3-7
Author(s):  
Yan Ni Wen
Keyword(s):  
Molecular Dynamics ◽  
Surface Effects ◽  
Vacancy Formation ◽  
Atomic Diffusion ◽  
Embedded Atom Method ◽  
Single Vacancy ◽  
Embedded Atom ◽  
And Migration ◽  
Aggregation Tendency

Both the formation and migration energies of a single vacancy migrating intra- and inter-layer of the CuAg-terminated (001) surface or Cu-terminated (001) surface for Cu3Ag ordered alloy have been calculated by using the modified analytical embedded-atom method (MAEAM) with the molecular dynamics (MD) method. The surface effects on the vacancy formation and migration are all down to 6L for the CuAg-terminated (001) surface, but is respectively down to 5L and 6L for the Cu-terminated (001) surface. The vacancy energetically formed in the 1L. There is a vacancy aggregation tendency in the 1L as well as in the bulk the Cu vacancy is easier to be formed than the Ag vacancy.

TEMPERATURE DEPENDENT MONOVACANCY PARAMETERS VERSUS DIVACANCIES IN ANALYZING DATA OF DEFECTS IN METALS

2009 ◽  
Vol 23 (18) ◽  
pp. 2235-2241 ◽  
Author(s):  
G. E. ZARDAS ◽  
CH. I. SYMEONIDES
Keyword(s):  
Experimental Data ◽  
Defect Formation ◽  
Vacancy Formation ◽  
Formation Processes ◽  
Temperature Dependent ◽  
Single Vacancy ◽  
Self Consistent ◽  
Enthalpy And Entropy ◽  
Independent Parameters

The appropriate procedure for analyzing experimental data of defects in metals is discussed. The following two diverse procedures have been proposed earlier: either in terms of single vacancy formation with temperature dependent enthalpy and entropy, or by assuming coexistence of vacancies and divacancies with temperature-independent parameters. Using aspects of thermodynamics of the defect formation processes in solids, we show that the former procedure leads to self-consistent parameters.

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