Polymorphic transitions in single crystals: A new molecular dynamics method

1981 ◽  
Vol 52 (12) ◽  
pp. 7182-7190 ◽  
Author(s):  
M. Parrinello ◽  
A. Rahman
Keyword(s):  
Molecular Dynamics ◽  
Single Crystals ◽  
Molecular Dynamics Method ◽  
Polymorphic Transitions ◽  
Dynamics Method

Computer Simulation of Tensile Deformation of Titanium Small Single Crystals with Stacking Faults

1993 ◽  
Vol 319 ◽  
Author(s):  
M. Aoshima ◽  
T. Kusube ◽  
J. Ida ◽  
Masao Doyama
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Single Crystals ◽  
Yield Stress ◽  
Tensile Deformation ◽  
Tensile Axis ◽  
Stacking Faults ◽  
Stacking Fault ◽  
Molecular Dynamics Method ◽  
Dynamics Method

AbstractSmall single crystals of titanium with and without stacking faults have been pulled by use of the molecular dynamics method. The tensile axis was [0001] and the stacking fault was introduced on (0001) pianes. The yield stress was higher in the crystal with stacking faults. The deformation was complicated in the crystal with stacking fault. Dislocations were created near the tip of a crack and moved on (1122).

Simulation of Tensile Deformation of Small Copper Single Crystals

1992 ◽  
Vol 291 ◽  
Author(s):  
Masao Doyama
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Single Crystals ◽  
Yield Stress ◽  
Tensile Deformation ◽  
Molecular Dynamics Method ◽  
Copper Single Crystals ◽  
Dynamics Method

ABSTRACTThe molecular dynamics method was used to simulate the plastic deformation of small copper single crystals. Dislocations were created near the tips of cracks. A very sharp yield stress was found.

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
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