Ab initio Computer Simulation of Carbon–Carbon Interactions for Various Spacings in BCC and BCT Lattices of Ferrite and Martensite

2018 ◽  
Vol 119 (6) ◽  
pp. 576-581 ◽  
Author(s):  
Ya. M. Ridnyi ◽  
A. A. Mirzoev ◽  
V. M. Schastlivtsev ◽  
D. A. Mirzaev
Keyword(s):  
Computer Simulation ◽  
Ab Initio ◽  
Ab Initio Computer Simulation

Ab initio computer simulation of adsorption of a Fe monolayer on Si(111)

2009 ◽  
Vol 54 (11) ◽  
pp. 1561-1565 ◽  
Author(s):  
A. A. Alekseev ◽  
I. A. Kuyanov ◽  
A. V. Zotov
Keyword(s):  
Computer Simulation ◽  
Ab Initio ◽  
Ab Initio Computer Simulation

Ab initio Calculations of Copper Nanostructures of MgO Substrate

2004 ◽  
Vol 99-100 ◽  
pp. 219-222
Author(s):  
O. Sychev ◽  
Y.F. Zhukovskii ◽  
Eugene A. Kotomin ◽  
G. Borstel
Keyword(s):  
Computer Simulation ◽  
Ab Initio ◽  
Physical Adsorption ◽  
Computer Code ◽  
Adhesion Energy ◽  
Slab Model ◽  
Dominant Contribution ◽  
Multipole Moments ◽  
Densities Of States ◽  
Mgo Substrate

Ab initio slab simulations were performed for copper adhesion to a perfect MgO(001) surface using the DFT-LCGTF method as implemented in CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we considered a slab model of the Cu/MgO(001) interface with regular 1/4 monolayer (ML), 1/2 ML, 1 ML and 2 ML substrate coverages and verified the results of our calculations. In particular, the dependences of the adhesion energy per Cu atom, projections of multipole moments as well as total and projected densities of states (DOS) on the substrate coverage by a metal are analyzed. Computer simulation indicated that physical adsorption makes the dominant contribution to bonding on the regular Cu/MgO(001) interface.

scholarly journals Erratum: Phase behavior of C60 by computer simulation using ab-initio interaction potential

2002 ◽  
Vol 88 (3) ◽  
pp. 355-355
Author(s):  
Rui P. S. Fartaria ◽  
Fernando M. S. Silva Fernandes ◽  
Filomena F. M. Freitas ◽  
Pedro C. R. Rodrigues
Keyword(s):  
Computer Simulation ◽  
Ab Initio ◽  
Phase Behavior ◽  
Interaction Potential
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