Ab initio Computer Simulation of the Energy Parameters and the Magnetic Effects in Ternary Fe–X–C (X = Si, P, S, Cr, Mn) Systems

2019 ◽  
Vol 2019 (2) ◽  
pp. 168-172
Author(s):  
A. A. Mirzoev ◽  
Ya. M. Ridnyi ◽  
A. V. Verkhovykh
Keyword(s):  
Computer Simulation ◽  
Ab Initio ◽  
Energy Parameters ◽  
Magnetic Effects ◽  
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

Computer Simulation of Energy Parameters and Magnetic Effects in Fe-Si-C Ternary Alloys

2018 ◽  
Vol 61 (2) ◽  
pp. 242-247
Author(s):  
Ya. M. Ridnyi ◽  
A. A. Mirzoev ◽  
D. A. Mirzaev
Keyword(s):  
Computer Simulation ◽  
Ternary Alloys ◽  
Energy Parameters ◽  
Magnetic Effects

GalaxyTongDock: Symmetric and asymmetric ab initio protein–protein docking web server with improved energy parameters

2019 ◽  
Vol 40 (27) ◽  
pp. 2413-2417 ◽  
Author(s):  
Taeyong Park ◽  
Minkyung Baek ◽  
Hasup Lee ◽  
Chaok Seok
Keyword(s):  
Ab Initio ◽  
Web Server ◽  
Protein Docking ◽  
Energy Parameters

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.

Sign in / Sign up

Export Citation Format

Share Document