scholarly journals COMPUTER SIMULATION OF THE POINT DEFECT FORMATION IN MGSIO3-BASED CERAMIC MATERIALS

2015 ◽  
Vol 56 (3) ◽  
Keyword(s):  
Computer Simulation ◽  
Point Defect ◽  
Defect Formation ◽  
Ceramic Materials

INFLUENCE OF THE LOCATION OF THE BASEBOARD JUMPER FOR FIRMWARE FOR DEFECT FORMATION IN CHAIN DRIVE SPROCKET FORGING

2020 ◽  
Author(s):  
I.A. Tserna ◽  
◽  
V.V. Bukhov ◽  
Keyword(s):  
Computer Simulation ◽  
Defect Formation ◽  
Chain Drive ◽  
Combine Harvester

The paper presents the results of computer simulation of the process of de-formationforged chain wheels, combine harvester; the influence of the placement of the jumper outline for firmware on the processes of defect formation in forging.

Energetics of point defect formation in Ni3Al

2002 ◽  
Vol 46 (1) ◽  
pp. 37-41 ◽  
Author(s):  
Hannes Schweiger ◽  
Olga Semenova ◽  
Walter Wolf ◽  
Wolfgang Püschl ◽  
Wolfgang Pfeiler ◽  
...  
Keyword(s):  
Point Defect ◽  
Defect Formation

Effect of Point Defect Injection on B diffusion in C containing Si and SiGe

2004 ◽  
Vol 809 ◽  
Author(s):  
Mudith S. A. Karunaratne ◽  
Janet M. Bonar ◽  
Jing Zhang ◽  
Arthur F. W. Willoughby
Keyword(s):  
Computer Simulation ◽  
Point Defect ◽  
Mass Spectroscopy ◽  
Diffusion Coefficients ◽  
Secondary Ion Mass Spectroscopy ◽  
Annealing Conditions ◽  
Defect Injection ◽  
Before And After ◽  
Secondary Ion

ABSTRACTIn this paper, we compare B diffusion in epitaxial Si, Si with 0.1%C, SiGe with 11% Ge and SiGe:C with 11%Ge and 0.1%C at 1000°C under interstitial, vacancy and non-injection annealing conditions. Diffusion coefficients of B in each material were extracted by computer simulation, using secondary ion mass spectroscopy (SIMS) profiles obtained from samples before and after annealing.Interstitial injection enhances B diffusion considerably in all materials compared to inert annealing. In samples which experienced vacancy injection, B diffusion was suppressed. The results are consistent with the view that B diffusion in these materials occurs primarily via interstitialcy type defects.

Point defect formation near the epitaxial Ge(001) growth surface and the impact on phosphorus doping activation

2021 ◽  
Vol 130 (12) ◽  
pp. 125702
Author(s):  
Anurag Vohra ◽  
Geoffrey Pourtois ◽  
Roger Loo ◽  
Wilfried Vandervorst
Keyword(s):  
Point Defect ◽  
Defect Formation ◽  
Growth Surface ◽  
Phosphorus Doping ◽  
The Impact

scholarly journals On the ab initio calculation of vibrational formation entropy of point defect: the case of the silicon vacancy

2017 ◽  
Vol 8 ◽  
pp. 85505 ◽  
Author(s):  
Pia Seeberger ◽  
Julien Vidal
Keyword(s):  
Point Defect ◽  
First Principles ◽  
Defect Formation ◽  
Finite Size ◽  
Direct Calculation ◽  
Finite Size Effects ◽  
Numerical Errors ◽  
Silicon Vacancy ◽  
Size Dependent ◽  
Very High

Formation entropy of point defects is one of the last crucial elements required to fully describe the temperature dependence of point defect formation. However, while many attempts have been made to compute them for very complicated systems, very few works have been carried out such as to assess the different effects of finite size effects and precision on such quantity. Large discrepancies can be found in the literature for a system as primitive as the silicon vacancy. In this work, we have proposed a systematic study of formation entropy for silicon vacancy in its 3 stable charge states: neutral, +2 and –2 for supercells with size not below 432 atoms. Rationalization of the formation entropy is presented, highlighting importance of finite size error and the difficulty to compute such quantities due to high numerical requirement. It is proposed that the direct calculation of formation entropy of VSi using first principles methods will be plagued by very high computational workload (or large numerical errors) and finite size dependent results.

Native Point Defect Densities and Dark Line Defects in ZnSe

1995 ◽  
Vol 408 ◽  
Author(s):  
M. A. Berding ◽  
A. Sher ◽  
M. Van Schilfgaarde
Keyword(s):  
Free Energy ◽  
Point Defect ◽  
Defect Formation ◽  
Local Density ◽  
Full Potential ◽  
Nonradiative Recombination ◽  
Dark Line ◽  
Frenkel Defect ◽  
Native Point Defect ◽  
Defect Densities

AbstractNative point defect densities (including vacancies, antisites and interstitials) in ZnSe are calculated using a quasichemical formalism, including both vibrational and electronic contributions to the defect free energy. The electronic contribution to the defect formation free energy is calculated using the self-consistent first-principles full-potential linearized muffin-tin orbital (FP-LMTO) method and the local-density approximation (LDA). Gradient corrections are included so that absolute reference to zinc atoms in the vapor phase can be made. We find that the Frenkel defect formation energy is ∼0.3 eV lower at a stacking fault than in the bulk lattice. Nonradiative-recombination-induced Frenkel defect generation at stacking faults is proposed as a mechanism responsible for the limited device lifetimes.

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