Finite-Temperature Molecular Dynamics Study for Atomic Structures of Grain Boundary in Transition Metals Fe and Ni

1993 ◽  
Vol 318 ◽  
Author(s):  
Wang Chongyu ◽  
Duan Wenhui ◽  
Song Quanming
Keyword(s):  
Molecular Dynamics ◽  
Transition Metals ◽  
Grain Boundary ◽  
Finite Temperature ◽  
Heat Bath ◽  
Numerical Algorithms ◽  
Dynamics Simulation ◽  
Atomic Structures ◽  
Crystallographic Characteristic ◽  
Gauss Principle

ABSTRACTBased on Gauss’ principle of least constraint and Nosé-Hoover thermostat formulation, the numerical algorithms for molecular dynamics simulation are developed to investigate the properties of grain boundary in transition metals Fe and Ni at finite temperature. By the appropriate choice of heat bath parameter, a constant temperature version can be realized. A series of parameters are introduced to describe quantitatively the crystallographic characteristic and the distortion of structure unit. The results indicate the applicability of the calculation mode developed by us and reveal the feature of the atomic structure of grain boundary at finite temperature.

Molecular dynamics simulation of crack propagation behaviors at the Ni/Ni3Al grain boundary

RSC Advances ◽  
2014 ◽  
Vol 4 (62) ◽  
pp. 32749 ◽  
Author(s):  
Jingui Yu ◽  
Qiaoxin Zhang ◽  
Rong Liu ◽  
Zhufeng Yue ◽  
Mingkai Tang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Boundary ◽  
Crack Propagation ◽  
Dynamics Simulation

On the mechanism of grain-boundary migration in metals: A molecular dynamics study

1991 ◽  
Vol 6 (11) ◽  
pp. 2291-2304 ◽  
Author(s):  
J.M. Rickman ◽  
S.R. Phillpot ◽  
D. Wolf ◽  
D.L. Woodraska ◽  
S. Yip
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Boundary Migration ◽  
Three Dimensional ◽  
Atomic Level ◽  
Dynamics Simulation ◽  
Grain Boundary Migration ◽  
Migration Process ◽  
Interparticle Bond ◽  
Simulation Cell

The migration of a (100) θ = 43.6°(Σ29) twist grain boundary is observed during the course of a molecular-dynamics simulation. The atomic-level details of the migration are investigated by determining the time dependence of the planar structure factor, a function of the planar interparticle bond angles, and the location of the center of a mass of planes near the grain boundary. It is found that a migration step consists of local bond rearrangements which, when the simulation cell is made large enough, produce domain-like structures in the migrating plane. Although no overall sliding is observed during migration, a local sliding of the planes near the migrating grain boundary accompanies the migration process. It is suggested that a three-dimensional cloud of thermally produced Frenkel-like point defects near the boundary accompanies, and facilitates, its migration.

Crystal structural and diffusion property in titanium carbides: A molecular dynamics study

2016 ◽  
Vol 30 (26) ◽  
pp. 1650334 ◽  
Author(s):  
Yanan Lv ◽  
Weimin Gao
Keyword(s):  
Molecular Dynamics ◽  
Carbon Concentration ◽  
Carbon Diffusion ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Structure Variation ◽  
Atomic Structures ◽  
Text Structures ◽  
Atomic Exchange ◽  
Titanium Carbides

Titanium carbides were studied via molecular dynamics simulation to characterize TiC[Formula: see text] structures with respect to the carbon diffusion properties in this study. The effect of carbon concentration on atomic structures of titanium carbides was investigated through discussing the structure variation and the radial distribution functions of carbon atoms in titanium carbides. The carbon diffusion in titanium carbides was also analyzed, focusing on the dependence on carbon concentration and carbide structure. Carbon diffusivity with different carbon concentrations was determined by molecular dynamics (MD) calculations and compared with the available experimental data. The simulation results showed an atomic exchange mechanism for carbon diffusion in titanium carbide.

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