scholarly journals Molecular Dynamics Study of sp-Defect Migration in Odd Fullerene: Possible Role in Synthesis of Abundant Isomers of Fullerenes

2020 ◽  
Vol 124 (21) ◽  
pp. 11652-11661
Author(s):  
Alexander S. Sinitsa ◽  
Irina V. Lebedeva ◽  
Yulia G. Polynskaya ◽  
Andrey M. Popov ◽  
Andrey A. Knizhnik
Keyword(s):  
Molecular Dynamics ◽  
Defect Migration

scholarly journals The effects of cation–anion clustering on defect migration in MgAl2O4

2016 ◽  
Vol 18 (29) ◽  
pp. 19647-19654 ◽  
Author(s):  
Richard J. Zamora ◽  
Arthur F. Voter ◽  
Danny Perez ◽  
Romain Perriot ◽  
Blas P. Uberuaga
Keyword(s):  
Molecular Dynamics ◽  
Lattice Defects ◽  
Magnesium Aluminate ◽  
Magnesium Aluminate Spinel ◽  
Defect Migration ◽  
Accelerated Molecular Dynamics ◽  
Kinetics Of

Magnesium aluminate spinel offers a range of exciting technological applications. We use accelerated molecular dynamics to illuminate new details about the kinetics of relevant lattice defects.

Molecular Dynamics Study of the Point Defect Migration in the Ordered CuPt Alloy during Deformation

2019 ◽  
Vol 2019 (10) ◽  
pp. 927-931
Author(s):  
G. M. Poletaev ◽  
M. D. Starostenkov ◽  
I. V. Zorya ◽  
M. A. Il’ina
Keyword(s):  
Molecular Dynamics ◽  
Point Defect ◽  
Defect Migration
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