scholarly journals MOLECULAR DYNAMICS SIMULATION OF RAPID SOLIDIFICATION OF ALUMINUM UNDER PRESSURE

2008 ◽  
Vol 22 (17) ◽  
pp. 2781-2785 ◽  
Author(s):  
A. SARKAR ◽  
P. BARAT ◽  
P. MUKHERJEE
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Radial Distribution Function ◽  
Rapid Solidification ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Eam Potential ◽  
Crystallization Tendency

Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al solidified under different pressures. It is indicated that a high pressure leads to strong crystallization tendency during cooling.

scholarly journals Dislocation Analysis of 3C-SiC Nanoindentation with Different Crystal Plane Groups Based on Molecular Dynamics Simulation

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Dongling Yu ◽  
Huiling Zhang ◽  
Jiaqi Yi ◽  
Yongzhen Fang ◽  
Nanxing Wu
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Shear Strain ◽  
Radial Distribution Function ◽  
Dynamics Simulation ◽  
Crystal Plane ◽  
Plane Shear ◽  
Indentation Process

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.

What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water

2009 ◽  
Vol 97 (7) ◽  
Author(s):  
Magali Duvail ◽  
Paola D'Angelo ◽  
Marie-Pierre Gaigeot ◽  
Pierre Vitorge ◽  
Riccardo Spezia
Keyword(s):  
Molecular Dynamics ◽  
Heavy Metal ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Radial Distribution Function ◽  
First Principles ◽  
Dynamics Simulation ◽  
Heavy Metal Cations ◽  
Structure And Dynamics ◽  
Water Solvent

AbstractIn this paper we show how molecular dynamics simulation can improve comprehension of structure and dynamics of water solvent around heavy cations. In particular, metal-water radial distribution function obtained from molecular dynamics can be used into EXAFS equation to improve the experimental signal fitting. Here we show results on structure and dynamics of Co

A molecular dynamics simulation study of the pressure-volume-temperature behavior of polymers under high pressure

2009 ◽  
Vol 130 (14) ◽  
pp. 144904 ◽  
Author(s):  
Justin B. Hooper ◽  
Dmitry Bedrov ◽  
Grant D. Smith ◽  
Ben Hanson ◽  
Oleg Borodin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Temperature Behavior

Microstructure Transition during Rapid Solidification of Liquid Metal Zn

2014 ◽  
Vol 997 ◽  
pp. 574-577
Author(s):  
You Lin Peng ◽  
Li Li Zhou ◽  
Lan Zhen Chen
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Metal ◽  
Cooling Rate ◽  
Rapid Solidification ◽  
Simulation Study ◽  
Dynamics Simulation

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.

Formation and Magic Number Characteristic of Clusters during Rapid Solidification of Mg2Ca

2014 ◽  
Vol 997 ◽  
pp. 438-441 ◽  
Author(s):  
Li Li Zhou ◽  
Chong Xing ◽  
You Lin Peng
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Size Distribution ◽  
Rapid Solidification ◽  
Simulation Study ◽  
Magic Number ◽  
Dynamics Simulation ◽  
Number Sequence ◽  
Icosahedral Cluster

A molecular dynamics simulation study has been performed for a system consisting of 15,000 atoms to investigate the formation and magic number characteristics of various clusters formed during the rapid solidification. Results indicate that the icosahedral cluster (12 0 12 0) plays key role in the glass transition. The size distribution of clusters in the system showing magic number characteristics, and the magic number sequence in the Mg2Ca system is 13, 19, 25, 36, 37, ....This magic number sequence is quite similar with that of the system of metal Al.

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