Density functional theory for disordered alloys with short-range order: Systematic inclusion of charge-correlation effects

2006 ◽  
Vol 73 (16) ◽  
Author(s):  
D. A. Rowlands ◽  
A. Ernst ◽  
B. L. Györffy ◽  
J. B. Staunton
Keyword(s):  
Density Functional Theory ◽  
Short Range ◽  
Density Functional ◽  
Short Range Order ◽  
Range Order ◽  
Correlation Effects ◽  
Functional Theory ◽  
Disordered Alloys

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.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory

scholarly journals Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers

2003 ◽  
Vol 118 (3) ◽  
pp. 1044-1053 ◽  
Author(s):  
M. van Faassen ◽  
P. L. de Boeij ◽  
R. van Leeuwen ◽  
J. A. Berger ◽  
J. G. Snijders
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Time Dependent ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

scholarly journals Designing order–disorder transformation in high-entropy ferritic steels

2021 ◽  
Author(s):  
Prashant Singh ◽  
Duane D. Johnson
Keyword(s):  
Short Range ◽  
Density Functional ◽  
Short Range Order ◽  
Range Order ◽  
Atomic Scale ◽  
Atomic Fraction ◽  
Compositional Variation ◽  
Ferritic Steels ◽  
Chemical Inhomogeneity ◽  
High Entropy

AbstractOrder–disorder transformations hold an essential place in chemically complex high-entropy ferritic steels (HEFSs) due to their critical technological application. The chemical inhomogeneity arising from mixing of multi-principal elements of varying chemistry can drive property altering changes at the atomic scale, in particular short-range order. Using density-functional theory-based linear-response theory, we predict the effect of compositional tuning on the order–disorder transformation in ferritic steels—focusing on Cr–Ni–Al–Ti–Fe HEFSs. We show that Ti content in Cr–Ni–Al–Ti–Fe solid solutions can be tuned to modify short-range order that changes the order–disorder path from BCC-B2 (Ti atomic-fraction = 0) to BCC-B2-L21 (Ti atomic-fraction > 0) consistent with existing experiments. Our study suggests that tuning degree of SRO through compositional variation can be used as an effective means to optimize phase selection in technologically useful alloys. Graphic abstract

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