scholarly journals The In-Plane Structure and Dynamic Property of the Homogeneous Al-Al Solid-Liquid Interface

Metals ◽  
2018 ◽  
Vol 8 (8) ◽  
pp. 602 ◽  
Author(s):  
Rui Yan ◽  
Sida Ma ◽  
Tao Jing ◽  
Hongbiao Dong
Keyword(s):  
Strong Dependence ◽  
Diffusion Constant ◽  
Dynamics Simulation ◽  
Bulk Liquid ◽  
Density Maps ◽  
Structure Factors ◽  
Out Of Plane ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
And Diffusion

Using molecular dynamics simulation and a newly developed COMB3 potential, the in-plane ordering and diffusion constant profiles at the homogeneous (100), (110), and (111) interfaces between solid and liquid Al have been examined. We found that the in-plane ordering characterized by 2-D density maps and 2-D structure factors existed in the first 6, 10, and 3 out-of-plane layers at the (100), (110), and (111) interfaces, respectively, showing a strong dependence on substrate orientation. In layers with in-plane ordering, the diffusion constant is greatly reduced relative to its value in the bulk liquid, while the influence of layers without in-plane ordering is negligible. The three diffusivity components turn out to be isotropic at the homogeneous interfaces. The Al-Al interfaces studied here will serve as an important reference in comparisons of the structure and properties of different solid-liquid interfaces, which will greatly support the design of grain refiners.

Non-Equilibrium Molecular Dynamics Simulation of the Rapid Solidification of Metals

1989 ◽  
Vol 159 ◽  
Author(s):  
Cliff F. Richardson ◽  
Paulette Clancy
Keyword(s):  
Molecular Dynamics ◽  
Picosecond Laser ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Non Equilibrium Molecular Dynamics ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
Non Equilibrium

ABSTRACTThe ultra-rapid melting and subsequent resolidification of Embedded Atom Method models of the fcc metals copper and gold are followed using a Non-Equilibrium Molecular Dynamics computer simulation method. Results for the resolidification of an exposed (100) face of copper at room temperature are in good agreement with recent experiments using a picosecond laser. At T = 0.5 Tm, the morphology of the solid/liquid interface is shown to be similar to a Lennard-Jones model. The morphology of the crystal-vapor interface at 92% of Tm shows a significant disordering of the topmost layers. Difficulties with the EAM model for gold are observed. Comparison of the Baskes et al. and Oh and Johnson embedding functions are discussed.

DIFFUSION OF Tl+ IONS THROUGH THE INTERFACE OF SOLID NaCl, KCl OR RbCl AND LIQUID TlCl

2002 ◽  
Vol 16 (01n02) ◽  
pp. 108-113
Author(s):  
W. YU ◽  
A. FUJII
Keyword(s):  
Sodium Chloride ◽  
Single Crystals ◽  
Optical Method ◽  
Diffusion Constant ◽  
Liquid Interface ◽  
Diffusion Constants ◽  
Diffusion Phenomena ◽  
Diffusion Source ◽  
Solid Liquid Interface ◽  
Solid Liquid

The diffusion phenomena of thallous ions ( Tl + ions) through solid-liquid interface of liquid Tl + ions diffusion source and sodium chloride (NaCl) , potassium chloride (KCl) or rubidium chloride (RbCl) single crystals are studied by optical method. The characterisic absorption peaks of Tl + center in NaCl, KCl or RbCl single crystals were used as the tracer for measurements and the diffusion constants are evaluated at various temperatures. The results show that the diffusion constant of solid-liquid interface is about 103 times larger than that of solid-solid interface of KCl and TlCl .

scholarly journals Molecular dynamics simulation of the solid-liquid interface migration in terbium

2018 ◽  
Vol 148 (21) ◽  
pp. 214705 ◽  
Author(s):  
M. I. Mendelev ◽  
F. Zhang ◽  
H. Song ◽  
Y. Sun ◽  
C. Z. Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Interface ◽  
Dynamics Simulation ◽  
Interface Migration ◽  
Solid Liquid Interface ◽  
Solid Liquid

Solute Field in Liquid Ahead of the Solid-Liquid Interface during Dendritic Solidification Incorporating Relaxation Effect

2014 ◽  
Vol 981 ◽  
pp. 867-870
Author(s):  
Xiang Zhong Jin ◽  
Hong Yang Wang ◽  
Ning Wang ◽  
Xiao Guang Lan ◽  
Shu Li
Keyword(s):  
Finite Thickness ◽  
Relaxation Effect ◽  
Diffuse Interface ◽  
Bulk Liquid ◽  
Interfacial Region ◽  
Dendritic Solidification ◽  
Paraboloid Of Revolution ◽  
Model Predictions ◽  
Solid Liquid Interface ◽  
Solid Liquid

Through solving an extended Fick’s diffusion equation for the solidification front of a paraboloid of revolution, a generalized Ivantsov function is obtained. The relaxation effect of nonequilibrium liquid diffusion is taken into account. The solute profile in the interfacial region and in the bulk liquid during steady-state dendritic solidification is uniquely determined. It is concluded that the consideration of the relaxation effect and the diffuse interface of finite thickness which decreases with increasing of velocities are necessary for achieving the good model predictions.

Solute Trapping at a Rapidly Moving Solid/Liquid Interface for a Lennard-Jones Alloy

1989 ◽  
Vol 157 ◽  
Author(s):  
Stephen J. Cook ◽  
Paulette Clancy
Keyword(s):  
Dynamics Simulation ◽  
Segregation Coefficient ◽  
Equilibrium Conditions ◽  
Impurity Atoms ◽  
Lennard Jones ◽  
Interfacial Segregation ◽  
Non Equilibrium Molecular Dynamics ◽  
Solid Liquid Interface ◽  
Solid Liquid ◽  
Substrate Temperatures

ABSTRACTNon-equilibrium Molecular Dynamics simulation methods have been used to study the trapping of “impurities” in an Ag5B15 Lennard-Jones alloy where the B atoms are 10% bigger in diameter than A. The observation of surface melting in this system is used to calculate an equilibrium interfacial segregation coefficient. Simulations of rapid melting and resolidification were performed for the (100) and (111) orientations at two different substrate temperatures (0.65 Tm and 0.95 Tm) for each orientation. Solute impurity atoms are shown to have been trapped at greater concentrations in the solid than under equilibrium conditions. Partitionless solidification is observed when the regrowth velocity greatly exceeds the diffusive velocity.

Solidification and Epitaxial Re-Growth in Surface Nanostructuring With Laser-Assisted Scanning Tunneling Microscope

2005 ◽  
Author(s):  
Xinwei Wang ◽  
Yongfeng Lu
Keyword(s):  
Thermal Strain ◽  
Interface Velocity ◽  
Liquid Interface ◽  
Dynamics Simulation ◽  
Scanning Tunneling ◽  
Shear Stresses ◽  
Surface Nanostructuring ◽  
Long Time ◽  
Solid Liquid Interface ◽  
Solid Liquid

In this work, parallel molecular dynamics simulation is conducted to study the long-time (up to 2 ns) behavior of argon crystal in surface-nanostructuring with laser-assisted STM. A large system consisting of more than one hundred million atoms is explored. The study is focused on the solidification procedure after laser irradiation, which is driven by heat conduction in the material. Epitaxial re-growth is observed in the solidification. Atomic dislocation due to thermal strain-induced structural damages is observed as well in the epitaxial re-growth. During solidification, the liquid is featured with decaying normal compressive stresses and negligible shear stresses. Two functions are designed to capture the structure and distinguish the solid and liquid regions. These functions work well in terms of reflecting the crystallinity of the material and identifying the atomic dislocations. The study of the movement of the solid-liquid interface reveals an accelerating velocity in the order of 3~5 m/s. The spatial distribution of the solid-liquid interface velocity indicates a non-uniform epitaxial re-growth in space. The bottom of the liquid solidifies slower than that at the edge.

Sign in / Sign up

Export Citation Format

Share Document