Embedded-atom-method study of structural, thermodynamic, and atomic-transport properties of liquid Ni-Al alloys

1999 ◽  
Vol 59 (22) ◽  
pp. 14271-14281 ◽  
Author(s):  
Mark Asta ◽  
Dane Morgan ◽  
J. J. Hoyt ◽  
Babak Sadigh ◽  
J. D. Althoff ◽  
...  
Keyword(s):  
Transport Properties ◽  
Al Alloys ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Atomic Transport

APPLICATION OF THE EAM POTENTIALS TO THE STUDY OF DIFFUSION COEFFICIENTS OF LIQUID NOBLE AND TRANSITION METALS

2002 ◽  
Vol 16 (25) ◽  
pp. 3837-3846 ◽  
Author(s):  
A. Z. ZIAUDDIN AHMED ◽  
G. M. BHUIYAN
Keyword(s):  
Experimental Data ◽  
Solid State ◽  
Diffusion Coefficients ◽  
Noble Metals ◽  
Packing Fraction ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Atomic Transport ◽  
Liquid Transition ◽  
Variational Calculations

The embedded atom method (EAM) potentials, originally proposed for solid state calculations, have been applied to investigate the atomic transport property namely the diffusion coefficients of liquid Ni, Cu, Ag and Au. Two different liquid state theories, specifically the linearized Weeks–Chandler–Andersen (LWCA) theory and the Gibbs–Boguliubov variational method (GB) are used to evaluate the packing fraction near melting temperature. Calculated values for the diffusion coefficients are compared with the available experimental data. Results of variational calculations are found to be better in agreement. Results of calculations also allow us to conclude that the concerning EAM potentials are transferable to the study of atomic transport properties of liquid transition and noble metals.

EFFECTS ON MECHANICAL PROPERTIES OF REFRACTORY METAL DOPED Ti3Al ALLOY

2013 ◽  
Vol 27 (26) ◽  
pp. 1350147 ◽  
Author(s):  
CHUAN-HUI ZHANG ◽  
SHUO HUANG ◽  
RUI-ZI LI ◽  
JIANG SHEN ◽  
NAN-XIAN CHEN
Keyword(s):  
Mechanical Properties ◽  
Al Alloys ◽  
Embedded Atom Method ◽  
Al Alloy ◽  
Ductile Materials ◽  
Embedded Atom ◽  
Formation Enthalpies ◽  
Metal Doped ◽  
Ta Doping ◽  
Ti3al Alloy

The elastic constants and the mechanical properties of doped Ti 3 Al alloys are studied by using embedded-atom method. The calculated formation enthalpies and volumes of some Ti 75-x Al 25-y M x+y( M = V , Nb and Ta ) decrease with increasing the additional concentrations. The effects of mechanical properties are different by doping different elements. As a result, small amounts of doping Nb and Ta elements would reduce the fracture of Ti 3 Al alloy; while Nb and Ta doping into Ti sites would improves the hardness. Most doped Ti 3 Al are good ductile materials and the alloying elements Nb and Ta significant decrease the brittleness. Our results consist with the experiments.

Molecular Dynamics Study of Mass Transport Properties of Liquid Cu-Ag Alloys

2016 ◽  
Vol 9 ◽  
pp. 58-72 ◽  
Author(s):  
U. Sarder ◽  
Alexander V. Evteev ◽  
Elena V. Levchenko ◽  
A. Kromik ◽  
I.V. Belova ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Mass Transport ◽  
Transport Properties ◽  
Diffusion Coefficients ◽  
Md Simulations ◽  
Embedded Atom Method ◽  
Self Diffusion ◽  
Phenomenological Coefficient ◽  
Embedded Atom ◽  
Kinetics Of

In this study, mass transport properties of liquid Cu-Ag alloys are investigated over wide temperature and composition ranges. The calculations are performed within the framework of the Green-Kubo (GK) formalism by using equilibrium molecular dynamics (MD) simulations along with one of the most reliable embedded-atom method potentials for this system developed by [P. Williams et al.: Modell. Simul. Mater. Sci. Eng. vol. 14 (2006), p. 817]. The approach employed allows for evaluation of the components’ self-diffusion coefficients as well as the phenomenological coefficient for mass transport Lcc. The results obtained in this study can be used to predict the kinetics of solidification of real liquid Cu-Ag alloys.

Atomistic Simulation Study of Controlled Nanostructure Patterning

2003 ◽  
Vol 775 ◽  
Author(s):  
Byeongchan Lee ◽  
Kyeongjae Cho
Keyword(s):  
Diffusion Barrier ◽  
Atomistic Simulation ◽  
Degrees Of Freedom ◽  
Embedded Atom Method ◽  
Surface Kinetics ◽  
Bulk Properties ◽  
Embedded Atom ◽  
Kinetics Of ◽  
Dissociation Barrier ◽  
Strain Dependent

AbstractWe investigate the surface kinetics of Pt using the extended embedded-atom method, an extension of the embedded-atom method with additional degrees of freedom to include the nonbulk data from lower-coordinated systems as well as the bulk properties. The surface energies of the clean Pt (111) and Pt (100) surfaces are found to be 0.13 eV and 0.147 eV respectively, in excellent agreement with experiment. The Pt on Pt (111) adatom diffusion barrier is found to be 0.38 eV and predicted to be strongly strain-dependent, indicating that, in the compressive domain, adatoms are unstable and the diffusion barrier is lower; the nucleation occurs in the tensile domain. In addition, the dissociation barrier from the dimer configuration is found to be 0.82 eV. Therefore, we expect that atoms, once coalesced, are unlikely to dissociate into single adatoms. This essentially tells that by changing the applied strain, we can control the patterning of nanostructures on the metal surface.

Effects of interionic pair interactions on atomic transport properties of liquid Al

2021 ◽  
Author(s):  
M. A. Mohaiminul Islam ◽  
R. C. Gosh ◽  
Fysol Ibna Abbas ◽  
G. M. Bhuiyan
Keyword(s):  
Transport Properties ◽  
Atomic Transport ◽  
Pair Interactions

Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals

2021 ◽  
Vol 103 (9) ◽  
Author(s):  
Zachary H. Aitken ◽  
Viacheslav Sorkin ◽  
Zhi Gen Yu ◽  
Shuai Chen ◽  
Zhaoxuan Wu ◽  
...  
Keyword(s):  
Embedded Atom Method ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Fracture Behaviors ◽  
Modified Embedded Atom Method

scholarly journals Fabrication of Magnesium-Aluminum Composites under High-Pressure Torsion: Atomistic Simulation

2021 ◽  
Vol 11 (15) ◽  
pp. 6801
Author(s):  
Polina Viktorovna Polyakova ◽  
Julia Alexandrovna Pukhacheva ◽  
Stepan Aleksandrovich Shcherbinin ◽  
Julia Aidarovna Baimova ◽  
Radik Rafikovich Mulyukov
Keyword(s):  
Atomistic Simulation ◽  
High Pressure Torsion ◽  
Tensile Tests ◽  
Temperature Treatment ◽  
Embedded Atom Method ◽  
Interface Bonding ◽  
Embedded Atom ◽  
Interlayer Region ◽  
Kinetics Of ◽  
Loading Scheme

The aluminum–magnesium (Al–Mg) composite materials possess a large potential value in practical application due to their excellent properties. Molecular dynamics with the embedded atom method potentials is applied to study Al–Mg interface bonding during deformation-temperature treatment. The study of fabrication techniques to obtain composites with improved mechanical properties, and dynamics and kinetics of atom mixture are of high importance. The loading scheme used in the present work is the simplification of the scenario, experimentally observed previously to obtain Al–Cu and Al–Nb composites. It is shown that shear strain has a crucial role in the mixture process. The results indicated that the symmetrical atomic movement occurred in the Mg–Al interface during deformation. Tensile tests showed that fracture occurred in the Mg part of the final composite sample, which means that the interlayer region where the mixing of Mg, and Al atoms observed is much stronger than the pure Mg part.

scholarly journals An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

2014 ◽  
Vol 16 (13) ◽  
pp. 6233-6249 ◽  
Author(s):  
S. Nouranian ◽  
M. A. Tschopp ◽  
S. R. Gwaltney ◽  
M. I. Baskes ◽  
M. F. Horstemeyer
Keyword(s):  
Interatomic Potential ◽  
Embedded Atom Method ◽  
Computationally Efficient ◽  
Saturated Hydrocarbons ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

Extension of the computationally efficient modified embedded-atom method to hydrocarbons and polymers.

Modified embedded-atom method interatomic potential for theFe−Cualloy system and cascade simulations on pure Fe andFe−Cualloys

2005 ◽  
Vol 71 (18) ◽  
Author(s):  
Byeong-Joo Lee ◽  
Brian D. Wirth ◽  
Jae-Hyeok Shim ◽  
Junhyun Kwon ◽  
Sang Chul Kwon ◽  
...  
Keyword(s):  
Interatomic Potential ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method
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