Persistence analysis of the static and dynamical helix deformations of DNA oligonucleotides: application to the crystal structure and molecular dynamics simulation of d(CGCGAATTCGCG)2

1992 ◽  
Vol 10 (1) ◽  
pp. 41-42
Author(s):  
C. Prévost ◽  
S. Louise-May ◽  
G. Ravishanker ◽  
R. Lavery ◽  
D.L. Beveridge
2011 ◽  
Vol 399-401 ◽  
pp. 751-759
Author(s):  
Jian Liu ◽  
Jin Xing Kong ◽  
Da Jiang Lei ◽  
Ya Lin Zhang ◽  
Hai Feng Li ◽  
...  

The nanoindentation of diamond crystal [100] surface is studied in this paper, by using molecular dynamics simulation method and Tersoff potential. The total number of atoms in the model is exceed to 2,000,000. The crystal structure changes and the bond formations of C atoms under pressure load are analyzed. A light load causes lattice distortion but cannot cause bond breaking or hybridization transition from sp3 to sp2. When the load is enough heavy, the energy be imposed on the workpiece will beyond the range of lattice distortion, which can cause bond break and hybridization transition from sp3 to sp2.


2008 ◽  
Vol 1784 (7-8) ◽  
pp. 1059-1067 ◽  
Author(s):  
Koji Tomoo ◽  
Yasuhiro Mukai ◽  
Yasuko In ◽  
Hiroo Miyagawa ◽  
Kunihiro Kitamura ◽  
...  

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Dongling Yu ◽  
Huiling Zhang ◽  
Jiaqi Yi ◽  
Yongzhen Fang ◽  
Nanxing Wu

To explore the deformation law of nanoindentation dislocations of different crystal plane groups of 3C-SiC by cube indenter. The molecular dynamics simulation method is used to construct the different crystal plane family models of 3C-SiC, select the ensemble, set the potential function, optimize the crystal structure, and relax the indentation process. The radial distribution function, shear strain, and dislocation deformation of nanoindentation on (001), (110), and (111) planes were analyzed, respectively. In the radial distribution function, the change in g r in the (110) crystal plane is the most obvious. Shear strain and dislocation occur easily at the boundary of square indentation defects. During the indentation process, the shear strain is enhanced along the atomic bond arrangement structure, (001) crystal plane shear strain is mainly concentrated around and below the indentation defects and produce a large number of cross dislocations, (110) the crystal plane shear strain is mainly concentrated in the shear strain chain extending around and below the indentation defect, which mainly produces horizontal dislocations, and (111) the crystal plane shear strain is mainly concentrated in four weeks extending on the left and right sides in the direction below the indentation defect and produces horizontal and vertical dislocations. The direction of shear stress release is related to the crystal structure. The crystal structure affects the direction of atomic slip, resulting in the results of sliding in different directions. The final dislocation rings are different, resulting in different indentation results.


2014 ◽  
Vol 997 ◽  
pp. 574-577
Author(s):  
You Lin Peng ◽  
Li Li Zhou ◽  
Lan Zhen Chen

A molecular dynamics simulation study has been performed for a system consisting of 10,000 atoms to investigate the microstructure evolutions during the rapid solidification. Results indicate that the crystallization has not enough time to complete due to the high cooling rate; therefore, a part of crystal structure is formed, in which the hcp and fcc basic clusters and some other metallic type clusters coexist in the final solidified structure.


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