Compositional short-range ordering in metallic alloys: Band-filling, charge-transfer, and size effects from a first-principles all-electron Landau-type theory

1994 ◽  
Vol 50 (3) ◽  
pp. 1450-1472 ◽  
Author(s):  
J. B. Staunton ◽  
D. D. Johnson ◽  
F. J. Pinski
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Size Effects ◽  
Type Theory ◽  
Short Range ◽  
Metallic Alloys ◽  
Short Range Ordering ◽  
Band Filling

The Influence of Short Range Order on the Energetics of Ni-Rich Nial Alloys

1994 ◽  
Vol 364 ◽  
Author(s):  
Yang Wang ◽  
G. M. Stocks ◽  
D.M.C. Nicholson ◽  
W. A. Shelton ◽  
E. L. Hines ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Total Energy ◽  
Multiple Scattering ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Transfer Effects ◽  
Large Samples ◽  
Short Range Ordering ◽  
Formation Energies

AbstractTotal energy calculations for Ni-rich ß′-phase NiAl have been performed using the large system multiple scattering (LSMS) method. The large samples used to model the alloys involved up to 128 atoms per cell, and were constructed to have the experimental short range order (SRO) parameters. Both short range ordering and charge transfer effects are automatically taken into account in the calculation. The calculated formation energies of both stoichiometric and non-stoichiometric compounds are in excellent agreement with experiment.

Elastic anomalies and long/short-range ordering effects: A first-principles investigation of the AgcPd1−csolid solution

2012 ◽  
Vol 86 (9) ◽  
Author(s):  
Martin Hoffmann ◽  
Alberto Marmodoro ◽  
Eero Nurmi ◽  
Kalevi Kokko ◽  
Levente Vitos ◽  
...  
Keyword(s):  
First Principles ◽  
Short Range ◽  
Ordering Effects ◽  
Short Range Ordering ◽  
Elastic Anomalies

scholarly journals Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

2020 ◽  
Vol 22 (41) ◽  
pp. 23929-23951
Author(s):  
Damian Sobieraj ◽  
Jan S. Wróbel ◽  
Tomasz Rygier ◽  
Krzysztof J. Kurzydłowski ◽  
Osman El Atwani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
First Principles ◽  
Short Range ◽  
Density Functional ◽  
Short Range Order ◽  
High Entropy Alloys ◽  
Functional Theory ◽  
High Entropy ◽  
Short Range Ordering

Density Functional Theory (DFT), Cluster Expansion and Monte Carlo simulations have been carried out to investigate the short-range ordering in high-entropy alloys in Cr–Ta–Ti–V–W system as a function of temperature and composition.

Thermoelectroc Power for Phase Transformation Study in Metallic Alloys

1982 ◽  
Vol 21 ◽  
Author(s):  
R. Borrelly ◽  
P. Merle ◽  
J. Merlin ◽  
J.M. Pelletier ◽  
G. Vigier
Keyword(s):  
Plastic Deformation ◽  
Phase Transformation ◽  
Short Range ◽  
Metallic Alloys ◽  
Cu Alloys ◽  
Short Range Ordering ◽  
Power Measurements ◽  
Transformation Study ◽  
Microstructure Of The Material ◽  
Thermoelectrical Power

ABSTRACTRecent experiments have proved the efficiency of T.E.P. measurements in phase transformation studies. The main features of the technique are presented and two particular examples of application are given (influence of plastic deformation on short range ordering (S.R.O.) and study of dissolution of the equilibrium Θ phase in Al-Cu alloys).Since the first studies [1] only very few attempts have been made to use thermoelectrical power measurements (T.E.P.) to characterize the evolution of an alloy during phase transformation. However, in spite of the complexity of the theoretical interpretations, T.E.P. measurements can give valuable informations on the microstructure of the material, sometimes with more easiness or more precision than with other techniques or even informations which would be impossible to obtain by another way.

scholarly journals Colloidal CdSe nanocrystals are inherently defective

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Tamar Goldzak ◽  
Alexandra R. McIsaac ◽  
Troy Van Voorhis
Keyword(s):  
Charge Transfer ◽  
Energy Spectrum ◽  
Surface Structure ◽  
Short Range ◽  
Surface Defects ◽  
Low Energy ◽  
Lewis Base ◽  
Cdse Nanocrystals ◽  
Photoinduced Charge Transfer ◽  
Photoinduced Charge

AbstractColloidal CdSe nanocrystals (NCs) have shown promise in applications ranging from LED displays to medical imaging. Their unique photophysics depend sensitively on the presence or absence of surface defects. Using simulations, we show that CdSe NCs are inherently defective; even for stoichiometric NCs with perfect ligand passivation and no vacancies or defects, we still observe that the low energy spectrum is dominated by dark, surface-associated excitations, which are more numerous in larger NCs. Surface structure analysis shows that the majority of these states involve holes that are localized on two-coordinate Se atoms. As chalcogenide atoms are not passivated by any Lewis base ligand, varying the ligand should not dramatically change the number of dark states, which we confirm by simulating three passivation schemes. Our results have significant implications for understanding CdSe NC photophysics, and suggest that photochemistry and short-range photoinduced charge transfer should be much more facile than previously anticipated.

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