Elastic Interaction of Defects on Crystal Surfaces

1999 ◽  
Vol 121 (2) ◽  
pp. 129-135 ◽  
Author(s):  
Demitris Kouris ◽  
Alonso Peralta ◽  
Karl Sieradzki

Surface defects corresponding to adatoms, vacancies and steps interact, affecting and often dominating kinetic processes associated with thin-film growth. A discrete harmonic model for the evaluation of the interaction energy between surface defects is presented. It is based on the concept of eigenstrains and allows for the accurate evaluation of the elastic field, both at the immediate vicinity of the defects, as well as in the far field. Results for the interaction energy suggest conditions for which a body-centered-cubic crystal surface will grow in a stable, two-dimensional, step-flow mode. In order to verify the accuracy of the discrete elastic model, we present results of atomic simulations that incorporate Embedded Atom Method (EAM) potentials. The discrete elastic model results compare favorably with results from our atomic EAM simulations and agree with the far-field predictions of continuum elastic theory.

1995 ◽  
Vol 399 ◽  
Author(s):  
L. E. Shilkrot ◽  
D. J. Srolovitz

ABSTRACTAtomistic computer simulations and anisotropic elastic theory are employed to determine the elastic fields of surface steps and vicinal surfaces. The displacement field of and interaction energies between <100> steps on an {001} Ni surface are determined using atomistic simulations and EAM potentials. The step-step interaction energy found from the simulations is consistent with a surface line force dipole elastic model of a step. We derive an anisotropic form for the elastic field associated with a surface line force dipole using a two dimensional surface Green tensor for a cubic elastic half-space. Both the displacement fields and step-step interaction energy predicted by the theory are shown to be in excellent agreement with the simulations.


1996 ◽  
Vol 459 ◽  
Author(s):  
Xiaobing Ren ◽  
Kazuhiro Otsuka

ABSTRACTThe origin of the rubber-like behavior in mono-domain Au-Cd martensite was explained in terms of a new model that focused attention on the change of long-range elastic interaction energy among vacancies during a domain reversion. Vacancies in martensite, the lower-symmetry phase, produce stress fields with lower symmetry. During martensite aging, vacancies tend to rearrange themselves to lower elastic interaction energy. The low-symmetry elastic field results in a low-symmetry vacancy configuration. When a stabilized martensite domain reverts to a new domain (twin) under external stress, the original vacancy configuration is inherited to the new domain, but such a configuration becomes a high energy configuration because of the lower symmetry of elastic field, and thus it tends to restore the original configuration by reverse twinning. The above vacancy reconfiguration model is consistent with the fact that the rubber-like behavior is closely related to vacancies.


Author(s):  
Mohan Krishnamurthy ◽  
Jeff S. Drucker ◽  
John A. Venablest

Secondary Electron Imaging (SEI) has become a useful mode of studying surfaces in SEM[1] and STEM[2,3] instruments. Samples have been biassed (b-SEI) to provide increased sensitivity to topographic and thin film deposits in ultra high vacuum (UHV)-SEM[1,4]; but this has not generally been done in previous STEM studies. The recently developed UHV-STEM ( codenamed MIDAS) at ASU has efficient collection of secondary electrons using a 'parallelizer' and full sample preparation system[5]. Here we report in-situ deposition and annealing studies on the Ge/Si(100) epitaxial system, and the observation of surface steps on vicinal Si(100) using b-SEI under UHV conditions in MIDAS.Epitaxial crystal growth has previously been studied using SEM and SAM based experiments [4]. The influence of surface defects such as steps on epitaxial growth requires study with high spatial resolution, which we report for the Ge/Si(100) system. Ge grows on Si(100) in the Stranski-Krastonov growth mode wherein it forms pseudomorphic layers for the first 3-4 ML (critical thickness) and beyond which it clusters into islands[6]. In the present experiment, Ge was deposited onto clean Si(100) substrates misoriented 1° and 5° toward <110>. This was done using a mini MBE Knudsen cell at base pressure ~ 5×10-11 mbar and at typical rates of 0.1ML/min (1ML =0.14nm). Depositions just above the critical thickness were done for substrates kept at room temperature, 375°C and 525°C. The R T deposits were annealed at 375°C and 525°C for various times. Detailed studies were done of the initial stages of clustering into very fine (∼1nm) Ge islands and their subsequent coarsening and facetting with longer anneals. From the particle size distributions as a function of time and temperature, useful film growth parameters have been obtained. Fig. 1 shows a b-SE image of Ge island size distribution for a R T deposit and anneal at 525°C. Fig.2(a) shows the distribution for a deposition at 375°C and Fig.2(b) shows at a higher magnification a large facetted island of Ge. Fig.3 shows a distribution of very fine islands from a 525°C deposition. A strong contrast is obtained from these islands which are at most a few ML thick and mottled structure can be seen in the background between the islands, especially in Fig.2(a) and Fig.3.


1990 ◽  
Vol 213 ◽  
Author(s):  
T.A. Parthasarathy ◽  
D.M. Dimiduk ◽  
C. Woodward ◽  
D. Diller

ABSTRACTDissociation of the ao<110> screw dislocation in Ni3Al was studied using the embedded atom method of computer simulation. The dissociation occurred predominantly along the {111} plane, however, a {001}-plane step occurred in the APB at the center of the configuration. When a pair of ao/2<110> superpartials initially separated in the {111} plane was relaxed, the step formed once again but with a reduced height. When the pair was relaxed from larger distances the step was not formed. The results indicate that the elastic interaction “torque” due to elastic anisotropy is responsible for the formation of the {001} APB step. When a stress was applied to these dislocation configurations by simulation, results confirmed that the step in the APB and the octahedral cross-slipped-core dissociations can be significant barriers to glide of the screw dislocation.


2000 ◽  
Vol 653 ◽  
Author(s):  
Jie Zhang ◽  
James B. Adams

AbstractWe present FACET: a two dimensional simulator to model polycrystalline thin film growth, which links atomic scale processes to macroscopic phenomena. The model is based on the concept of describing the crystal surface in terms of preferred facets. Line segments were used to depict the profile of the grain and grain boundaries. Multiple nuclei are semi-randomly distributed along the textured or non-textured surface, and crystallographycally appropriate facets are created in the nucleation simulation. We use a Kinetic Lattice Monte Carlo (KLMC) method to calculate the inter-facet diffusion rates and use a continuum approach to grow the facets, hence the multiple grains. The software is Windows(95/98/2000/NT) based and has an integrated Graphical User Interface, within which a user can input deposition conditions and experimental and simulation data, visualize the nucleation and growth of the grains, and obtain the final grain structure and texture.


1992 ◽  
Vol 278 ◽  
Author(s):  
J.E. Angelo ◽  
W.W. Gerberich ◽  
N.R. Moody ◽  
S.M. Foiles

AbstractIn this study, the Embedded Atom Method is combined with Monte Carlo and molecular dynamics simulations to study the fracture properties of Σ9 and Σ11 tilt boundaries in nickel. The Monte Carlo simulations are used to simulate the exposure of the bicrystal to a hydrogen environment at 300° C. These simulations establish the equilibrium distribution of hydrogen at the boundaries as a function of far-field concentration. The effect of the hydrogen on the fracture process is then studied with molecular dynamics. It will be shown that the fracture stress of the Σ9 boundary is affected over a wider range of far-field concentrations than the Σ11 boundary, although the Σ11 boundary shows that catastrophic failure occurs when the sample is charged beyond a certain far-field concentration.


2014 ◽  
Vol 1760 ◽  
Author(s):  
Li Wang ◽  
Heike Gabrisch ◽  
Uwe Lorenz ◽  
Frank-Peter Schimansky ◽  
Andreas Stark ◽  
...  

ABSTRACTTransmission electron microscopy has been used to investigate the morphological development of the perovskite (P-) Ti3AlC carbides in the γ matrix of a Ti-45Al-5Nb-0.75C alloy during annealing. P-Ti3AlC carbides in the γ matrix initially have a needle-like shape but during annealing at 800 °C they change to a plate-like shape. In the needle-like shape the carbides are orientated parallel to the [001] direction of the matrix. They extend along the [100]γ or [010]γ direction into plates later and subsequently split into sub particles after extended annealing. It is proposed that the elastic interaction energy between the split sub domains may be the reason that this decomposition into sub-particles is energetically favorable.


2003 ◽  
Vol 794 ◽  
Author(s):  
Y.F. Gao

ABSTRACTMorphological and compositional self-assembly can be manipulated by the long-range elastic field. This paper gives a universal formulation that determines the dependence of energetically favored orientation of those self-assembled structures on the elastic interaction. Elasticity anisotropy can lead to symmetry breaking and herringbone structures. A layered substrate can tune the feature size by modulus mismatch, or tune the orientation if the layers have different orientation preference, or guide the self-assembly by embedded structures. A closed-form result is derived for elastically isotropic layers by using Dundurs parameters. The self-assembled structures can also be affected by a nonuniform residual stress field or external force field. Higher order (nonlinear) perturbation theory, coupling between morphology and composition, and other issues are also addressed in the discussion.


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