scholarly journals Energetics of cobalt alloys and compounds and solute–vacancy binding in fcc cobalt: A first-principles database

2017 ◽  
Vol 124 ◽  
pp. 1-8 ◽  
Author(s):  
S. Shahab Naghavi ◽  
Vinay I. Hegde ◽  
Abhinav Saboo ◽  
C. Wolverton
Keyword(s):  
First Principles ◽  
Cobalt Alloys ◽  
Alloys And Compounds

Thermodynamic Properties of Pu-O-H Compounds and Alloys from Density Functional Theory

2003 ◽  
Vol 807 ◽  
Author(s):  
P. A. Korzhavyi ◽  
L. Vitos ◽  
B. Johansson
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Defect Structure ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Alloys And Compounds ◽  
Structure Calculations

ABSTRACTA theoretical approach has been developed that allows one to obtain thermodynamic properties of plutonium-based alloys and compounds from first-principles electronic structure calculations based on density functional theory. The approach is applied to study the defect structure in non-stoichiometric PuO2±δ.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles
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