Theoretical study of the electron affinities of MF6 and MF−6 (M=Cr, Mo, and W) using a model potential method

1987 ◽  
Vol 87 (5) ◽  
pp. 2885-2892 ◽  
Author(s):  
Yoshiko Sakai ◽  
Eisaku Miyoshi
Keyword(s):  
Theoretical Study ◽  
Potential Method ◽  
Model Potential ◽  
Electron Affinities

Calculation of Pairwise Effective Potentials in the Disordered Ni-22.5at.%Fe Alloy Using Model Potential Method with Account of Size Effect

2021 ◽  
Vol 323 ◽  
pp. 125-129
Author(s):  
Valentin Silonov ◽  
Lkhamsuren Enkhtor
Keyword(s):  
Size Effect ◽  
Short Range ◽  
Short Range Order ◽  
Potential Method ◽  
Model Potential ◽  
Order Parameters ◽  
Range Order ◽  
Disorder Phase Transition ◽  
Effective Potentials ◽  
Atomic Displacements

Pairwise effective potentials in first seventeen shells of the Ni-22.5at.%Fe alloy are calculated using model potential method with account of the linear size effect. Using obtained values of pairwise effective potentials, the short range order parameters on the first seventeen shells of alloy are calculated by Krivoglaz-Clapp-Moss method. The calculated values ​​of the short-range order parameters were fitted to the experimental values ​​by varying the parameters of static atomic displacements. Reliable value of critical temperature of order-disorder phase transition in Ni-22.5at.%Fe alloy was calculated using obtained meanings of pairwise effective potentials.

scholarly journals The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

2001 ◽  
Vol 114 (14) ◽  
pp. 6000-6006 ◽  
Author(s):  
Kyosuke Motegi ◽  
Takahito Nakajima ◽  
Kimihiko Hirao ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Potential Method ◽  
Model Potential

Study of the possibility of calculating atomic structures by the model-potential method

1978 ◽  
Vol 18 (4) ◽  
pp. 505-513
Author(s):  
V. F. Demekhin ◽  
V. L. Sukhorukov ◽  
Yu. I. Bairachnyi
Keyword(s):  
Potential Method ◽  
Model Potential ◽  
Atomic Structures
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