First-principles calculation of Coulomb interaction parameters for lanthanides: Role of self-consistence and screening processes

2018 ◽  
Vol 98 (20) ◽  
Author(s):  
Jean-Baptiste Morée ◽  
Bernard Amadon
Keyword(s):  
Coulomb Interaction ◽  
First Principles ◽  
First Principles Calculation ◽  
Interaction Parameters

First-Principles Studies on the Component Dependences of High-Entropy Alloys

2011 ◽  
Vol 338 ◽  
pp. 380-383 ◽  
Author(s):  
Shao Qing Wang ◽  
Heng Qiang Ye
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Lattice Structure ◽  
First Principles Calculation ◽  
High Entropy Alloys ◽  
Functional Theory ◽  
High Entropy ◽  
Composition Variation ◽  
The Density Functional Theory

An elabrate study on the structrural and mechanical properties of the five-element FeNiCrCuCo high-entropy alloys is carried out by first-principles calculation within the density-functional theory. The combination application of plane-wave pseudopotentials and alchemical pseudoatom methods is realized to imitate the random elemental lattice occupation in the alloys. The dependence of composition variation to the crystallographic and thermodynamic properties of FeNiCrCuCo alloys in simple BCC and FCC lattices are investigated. The key role of chromium in strengthening the inter-atomic cohesion and stabilizing the lattice structure of HEAs is suggested.

scholarly journals Characterising the role of water in sildenafil citrate by NMR crystallography

CrystEngComm ◽  
2016 ◽  
Vol 18 (6) ◽  
pp. 1054-1063 ◽  
Author(s):  
Anuji Abraham ◽  
David C. Apperley ◽  
Stephen J. Byard ◽  
Andrew J. Ilott ◽  
Andrew J. Robbins ◽  
...  
Keyword(s):  
First Principles ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
First Principles Calculation ◽  
Sildenafil Citrate ◽  
Magic Angle ◽  
Nmr Techniques ◽  
Nmr Crystallography ◽  
Angle Spinning

A combination of solid-state NMR techniques, including 13C/1H correlation, 2H magic-angle spinning NMR and first principles calculation are employed to characterise the role of water in different hydration states of sildenafil citrate.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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