Determination of Energy Minima for Dissimilar Metal Interfaces

1991 ◽  
Vol 229 ◽  
Author(s):  
Paul Shewmon ◽  
Suliman Dregia
Keyword(s):  
Minimum Energy ◽  
Embedded Atom Method ◽  
Orientation Relationships ◽  
Particle Rotation ◽  
Fcc Metals ◽  
Dissimilar Metal ◽  
Embedded Atom ◽  
Rotation Methods ◽  
Metal Interfaces

AbstractRelative orientations which correspond to minimum energy can be found by particle rotation methods, both for particles on free surface and particles inside a solid. For common fcc metals (Ni,Ag,Cu,Ag) the minimum energy orientations predicted by Embedded Atom Method calculations correspond well with experimental observations. Epitaxial studies of growth on (001)Cu and (111)Cu show the observed orientation relationships of vapor deposited Ag and Au are consistent with EAM calculations and the limited particle rotation experiments available.

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

Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys

1986 ◽  
Vol 33 (12) ◽  
pp. 7983-7991 ◽  
Author(s):  
S. M. Foiles ◽  
M. I. Baskes ◽  
M. S. Daw
Keyword(s):  
Embedded Atom Method ◽  
Fcc Metals ◽  
Embedded Atom

Structure of a Near-Coincidence Σ9 Tilt Grain Boundary in Aluminum

1989 ◽  
Vol 159 ◽  
Author(s):  
M. J. Mills ◽  
G. J. Thomas ◽  
M. S. Daw ◽  
F. Cosandey
Keyword(s):  
Grain Boundary ◽  
Interface Structure ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Grain Boundary Plane ◽  
Transmission Electron ◽  
Symmetric Structures ◽  
Atomically Flat ◽  
Image Simulations

ABSTRACTA systematic study of the structure of tilt grain boundaries in aluminum has been initiated. High resolution transmission electron microscopy is being used to examine the interface structure of several bicrystals with <110> tilt axes. In this paper, we report the structure determination of a grain boundary close to the Σ9 (221) symmetric orientation. The grain boundary plane, which appears wavy at lower magnification, is actually composed of atomically flat microfacets. Two distinct, symmetric structures with (221) boundary planes have been identified within individual microfacets. These observations have been compared with structures calculated using the Embedded Atom Method. The semi-quantitative comparison between the observed and predicted grain boundary structures is accomplished using multislice image simulations based on the calculated structures. The results of these comparisons and the evaluation of the relative energies of the microfacets are discussed.

An embedded-atom-method study of diffusion of an Ag adatom on (111) Ag

1990 ◽  
Vol 68 (9) ◽  
pp. 1035-1040 ◽  
Author(s):  
W. K. Rilling ◽  
C. M. Gilmore ◽  
T. D. Andreadis ◽  
J. A. Sprague
Keyword(s):  
Activation Energy ◽  
Saddle Point ◽  
Surface Diffusion ◽  
Minimum Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Fixed Position ◽  
Embedded Atom ◽  
Minimization Procedure ◽  
Gradient Energy

The activation energy, vibrational frequency, and surface-diffusion jumps of a single adatom on a perfect (111) surface were studied using the embedded-atom method. The activation energy was determined with a conjugate gradient energy-minimization procedure. The surface adatom was moved in steps across the (111) plane through a saddle point. The adatom position was fixed within (parallel to) the (111) plane; but, the Ag adatom was free to relax, normal to the (111) plane. In this way the adatom was free to ride up over the saddle point; so that at each fixed position within the (111) plane the Ag adatom was free to move to its minimum energy. Also all of the atoms within the Ag crystal were free to relax to minimum-energy positions as the Ag adatom was moved across the surface. The minimum activation energy calculated for adatom diffusion was 0.058 eV. The embedded-atom method was also combined with a molecular dynamics simulation to observe the vibrations of the surface atoms and the adatom and to observe surface-diffusion jumps of the adatom. The adatom jumped to new surface sites at a frequency of approximately 1 × 1012 jumps s−1 at a temperature of 700 K.

Calculations of stacking fault energy for fcc metals and their alloys based on an improved embedded-atom method

1995 ◽  
Vol 96 (10) ◽  
pp. 729-734 ◽  
Author(s):  
Xiliang Nie ◽  
Renhui Wang ◽  
Yiying Ye ◽  
Yumei Zhou ◽  
Dingsheng Wang
Keyword(s):  
Stacking Fault ◽  
Stacking Fault Energy ◽  
Embedded Atom Method ◽  
Fcc Metals ◽  
Embedded Atom

The application of the analytic embedded atom method to bcc metals and alloys

1992 ◽  
Vol 7 (3) ◽  
pp. 639-652 ◽  
Author(s):  
A.M. Guellil ◽  
J.B. Adams
Keyword(s):  
Thermal Expansion ◽  
Predictive Power ◽  
Phonon Dispersion ◽  
Embedded Atom Method ◽  
Phonon Dispersion Curves ◽  
Fcc Metals ◽  
Surface Energies ◽  
Bcc Metals ◽  
Embedded Atom ◽  
And Migration

Johnson and Oh have recently developed Embedded Atom Method potentials for bcc metals (Na, Li, K, V, Nb, Ta, Mo, W, Fe). The predictive power of these potentials was first tested by calculating vacancy formation and migration energies. Due to the results of these calculations, some of the functions were slightly modified to improve their fit to vacancy properties. The modified potentials were then used to calculate phonon dispersion curves, surface relaxations, surface energies, and thermal expansion. In addition, Johnson's alloy model, which works well for fcc metals, was applied to the bcc metals to predict dilute heats of solution.

Embedded atom calculations of the equilibrium shapes of 5–60 atom palladium nanocrystals

1993 ◽  
Vol 8 (3) ◽  
pp. 455-461 ◽  
Author(s):  
A. Sachdev ◽  
R.I. Masel
Keyword(s):  
Minimum Energy ◽  
Wide Distribution ◽  
Embedded Atom Method ◽  
Palladium Clusters ◽  
Embedded Atom ◽  
Equilibrium Shapes ◽  
The Stability ◽  
Highly Strained ◽  
Palladium Particles ◽  
Particle Shapes

The embedded atom method (EAM) has been used to compare the stability of a series of small palladium clusters with 5–60 atoms and a variety of shapes. It is found that the 13- and 55-atom icosahedra and cubo-octahedra are stable at 0 K. However, other sized icosahedra and cubo-octahedra are unstable at 0 K. Upon annealing, the icosahedra and cubo-octahedra reconstruct into nonpolyhedral structures which are highly strained. The strained structures are much more stable than the icosahedron or cubo-octahedron except when there are 13 or 55 atoms in the cluster. Further, there are many disordered shapes which are within 0.01 eV of the minimum energy structures at all cluster sizes including 13 and 55 atoms. We observe transitions between these low energy structures in Monte Carlo calculations. These results suggest that at equilibrium one should rarely observe polyhedral palladium particles. Instead, most of the particles should be disordered. Further, there should be a wide distribution of particle shapes in agreement with experiment.

scholarly journals Energy calculation of the stacking fault in fcc metals by embedded-atom method

2006 ◽  
Vol 55 (1) ◽  
pp. 393
Author(s):  
Zhang Jian-Min ◽  
Wu Xi-Jun ◽  
Huang Yu-Hong ◽  
Xu Ke-Wei
Keyword(s):  
Stacking Fault ◽  
Embedded Atom Method ◽  
Energy Calculation ◽  
Fcc Metals ◽  
Embedded Atom
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