Simulation of the Oriented Crystallisation of Cu/Pd(001) Amorphous Film

2006 ◽  
Vol 115 ◽  
pp. 311-314
Author(s):  
A.A. Dmitriev ◽  
Alexander V. Evteev ◽  
V.M. Ievlev ◽  
A.T. Kosilov ◽  
Elena V. Levchenko
Keyword(s):  
Molecular Dynamics ◽  
Defect Structure ◽  
Amorphous Film ◽  
Molecular Dynamics Method ◽  
Crystal Lattices ◽  
Elastic Stresses ◽  
Complex Defect ◽  
Cu Film ◽  
Dynamics Method ◽  
Formed Structure

Crystallisation processes of amorphous Cu-film on Pd(001) substrate have been investigated by molecular dynamics method. It has been established that the formed structure has tetragonal distortions; the elastic stresses caused by dimensional misfit of crystal lattices of the substrate and the film lead to the formation of complex defect structure changing during the annealing.

scholarly journals The impact of chemical order on defect transport in mixed pyrochlores

2019 ◽  
Vol 21 (11) ◽  
pp. 5956-5965 ◽  
Author(s):  
Blas P. Uberuaga ◽  
Romain Perriot ◽  
Ghanshyam Pilania
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Vacancy ◽  
Defect Structure ◽  
Molecular Dynamics Method ◽  
Cation Ordering ◽  
Chemical Order ◽  
Accelerated Molecular Dynamics ◽  
The Impact ◽  
The Relationship ◽  
Dynamics Method

Using temperature accelerated dynamics, an accelerated molecular dynamics method, we examine the relationship between composition and cation ordering and defect transport in the mixed pyrochlore Gd2(Ti1−xZrx)2O7, using the oxygen vacancy as a representative defect structure.

Study on Interactive Multi-resolution Molecular Dynamics Method

2000 ◽  
Vol 20 (1Supplement) ◽  
pp. 43-46
Author(s):  
Ken-ichi SAITOH ◽  
Takashi DOI ◽  
Masao KOMAYA ◽  
Takehiko INABA
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Method ◽  
Dynamics Method

Toward an Enhanced Sampling Molecular Dynamics Method for Studying Ligand-Induced Conformational Changes in Proteins

2015 ◽  
Vol 119 (46) ◽  
pp. 14594-14603 ◽  
Author(s):  
Ole Juul Andersen ◽  
Julie Grouleff ◽  
Perri Needham ◽  
Ross C. Walker ◽  
Frank Jensen
Keyword(s):  
Molecular Dynamics ◽  
Conformational Changes ◽  
Molecular Dynamics Method ◽  
Enhanced Sampling ◽  
Dynamics Method
Sign in / Sign up

Export Citation Format

Share Document