The mechanism of recrystallization in epitaxial (1000) GaN film, introduced by indentation technique, is probed by lattice dynamic studies using Raman spectroscopy. The recrystallized region is identified by Micro-Raman area mapping. Pop-in bursts in loading lines indicate nucleation of dislocations and climb of dislocations. These processes set in plastic motion of lattice atoms under stress field at the center of indentation for the initiation of recrystallization process. A planar defect migration mechanism is evolved. A pivotal role of vacancy migration is pointed out, for the first time, as the rate limiting factor for the dislocation dynamics initiating the recrystallization process in GaN.
We report recrystallization of epitaxial (epi-) GaN(0001) film under indentation.Hardness value is measured close to 10 GPa, using a Berkovich indenter. Pop-in burst in the loading line indicates nucleation of dislocations setting in plastic motion of lattice atoms under stress field for the recrystallization process. Micro-Raman studies are used to identify the recrystallization process. Raman area mapping indicates the crystallized region. Phonon mode corresponding to E2(high) close to 570 cm-1 in the as-grown epi-GaN is redshifted to stress free value close to 567 cm-1 in the indented regio…
Hole-doped perovskite bismuthates such as Ba$_{1-x}$K$_x$BiO$_3$ and Sr$_{1-x}$K$_x$BiO$_3$ are well-known bismuth-based oxide high-transition-temperature superconductors. Reported thin bismuthate films show relatively low quality, likely due to their large lattice mismatch with the substrate and a low sticking coefficient of Bi at high temperatures. Here, we report the successful epitaxial thin film growth of the parent compound strontium bismuthate SrBiO$_3$ on SrO-terminated SrTiO$_3$ (001) substrates by molecular beam epitaxy. Two different growth methods, high-temperature co-deposition or…
The Burton-Cabrera-Frank (BCF) model for the flow of line defects (steps) on crystal surfaces has offered useful insights into nanostructure evolution. This model has rested on phenomenological grounds. Our goal is to show via scaling arguments the emergence of the BCF theory for non-interacting steps from a stochastic atomistic scheme of a simplified kinetic solid-on-solid model in one spatial dimension. Our main assumptions are: adsorbed atoms (adatoms) form a dilute system, and elastic effects of the crystal lattice are absent. The step edge is treated as a front that propagates via probabi…
We present experimental measurements of the thermal boundary conductance (TBC) from $77 - 500$ K across isolated heteroepitaxially grown ZnO films on GaN substrates. These data provide an assessment of the assumptions that drive the phonon gas model-based diffuse mismatch models (DMM) and atomistic Green's function (AGF) formalisms for predicting TBC. Our measurements, when compared to previous experimental data, suggest that the TBC can be influenced by long wavelength, zone center modes in a material on one side of the interface as opposed to the "vibrational mismatch" concept assumed in the…
Influence of tip materials on the friction force microscopy of epitaxial graphene on SiC(0001): comparison of diamond and silicon tips in experiments and atomistic simulations
Hetero-epitaxial growth on a strain-relief vicinal patterned substrate has revealed unprecedented 2D long range ordered growth of uniform cobalt nanostructures. The morphology of a Co sub-monolayer deposit on a Au(111) reconstructed vicinal surface is analyzed by Variable Temperature Scanning Tunneling Microscopy (VT-STM) experiments. A rectangular array of nano-dots (3.8 nm x 7.2 nm) is found for a particularly large deposit temperature range lying from 60 K to 300 K. Although the nanodot lattice is stable at room temperature, this paper focus on the early stage of ordered nucleation and grow…
We explore combination of high power impulse magnetron sputtering (HiPIMS) and substrate bias for the epitaxial growth of Cu film on Cu (111) substrate by molecular dynamics simulation. A fully ionized deposition flux was used to represent the high ionization fraction in the HiPIMS process. To mimic different substrate bias, we assumed the deposition flux with a flat energy distribution in the low, moderate and high energy ranges. We also compared the results of fully ionized flux with results assuming a completely neutral flux, in analogy with thermal evaporation. It is confirmed that in the …
Atomistic defect engineering through the pulsed laser epitaxy of perovskite transition metal oxides offers facile control of their emergent opto-electromagnetic and energy properties. Among the various perovskite oxides, EuTiO3 exhibits a strong coupling between the lattice, electronic, and magnetic degrees of freedom. This coupling is highly susceptible to atomistic defects. In this study, we investigated the magnetic phase of EuTiO$_3$ epitaxial thin films via systematic defect engineering. A magnetic phase transition from an antiferromagnet to a ferromagnet was observed when the unit cell v…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we perform a mechanistic study about graphene growth on Ir(111) surface by combining first principles calculations and kinetic Monte Carlo (kMC) simulations. Small carbon clusters on the Ir surface are checked first. On terraces, arching chain configurations are favorable in energy and they are also of relatively high mobilities. At steps, some magic two-dimension…
We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to incoherent states for different transition paths are determined using saddle point search based on a combination of repulsive potential minimization and the Nudged Elastic Band method. The minimum energy barrier leading to a final state with a single misfit dislocation nucleation is determined. A strong tensile-compressive asymmetry is observed. This asymmetr…
We study numerically the equilibrium shapes, shape transitions and dislocation nucleation of small strained epitaxial islands with a two-dimensional atomistic model, using simple interatomic pair potentials. We first map out the phase diagram for the equilibrium island shapes as a function of island size (up to N = 105 atoms) and lattice misfit with the substrate and show that nanoscopic islands have four generic equilibrium shapes, in contrast with predictions from the continuum theory of elasticity. For increasing substrate-adsorbate attraction, we find islands that form on top of a finite w…
We study numerically the energetics and atomic mechanisms of misfit dislocation nucleation and stress relaxation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Relaxation processes from coherent to incoherent states for different transition paths are studied using interatomic potentials of Lennard-Jones type and a systematic saddle point and transition path search method. The method is based on a combination of repulsive potential minimization and the Nudged Elastic Band method. For a final state with a single misfit dislocation, the minim…
On the basis of first-principles calculations, we report that a novel interfacial atomic structure occurs between graphene and the surface of silicon carbide, destroying the Dirac point of graphene and opening a substantial energy gap there. In the calculated atomic structures, a quasi-periodic $6\times 6$ domain pattern emerges out of a larger commensurate $6\sqrt{3}\times6\sqrt{3}R30^\circ$ periodic interfacial reconstruction, resolving a long standing experimental controversy on the periodicity of the interfacial superstructures. Our theoretical energy spectrum shows a gap and midgap states…
Graphene, a hexagonal sheet of $sp^2$-bonded carbon atoms, has extraordinary properties which hold immense promise for future nanoelectronic applications. Unfortunately, the popular preparation methods of micromechanical cleavage and chemical exfoliation of graphite do not easily scale up for application purposes. Epitaxial graphene provides an attractive alternative, though there are many challenges, not least of which is the absence of an understanding of the complex atomistic assembly kinetics of graphene. Here, we present a simple rate theory of epitaxial graphene growth on close-packed me…
The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that have led to significant advances in our atomic-level understanding of copper oxide, one of the most studied and best understood metal oxides. We show that a good atomistic understanding of the physical characteristics of cuprous (Cu$_2$O) and cupric (CuO) oxide and of some key processes of their formation has been obtained. Indeed, the growth of the oxide has b…
Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. By high-resolution scanning transmission electron microscopy (STEM) of epitaxial single crystal (001)-oriented TiN films, we identify different dislocation types and their core structures. These include, besides the expected primary full a/2{110}<1$\bar{1}$0> dislocation, Shockley partial dislocations a/6{111}<11$\bar{2}$> and sessile Lomer edge dislocations a/2{100}<011>. Density-functional theory…
Kinetics of Stacking Order Evolution During Heterogeneous Ice Formation
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所，凝聚态物理国家实验室）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）；Peking University（北京大学）
A long-standing discrepancy exists between experiments and atomistic models concerning the critical strain needed for surface nucleation of dislocations in silicon-germanium systems. While dislocation nucleation is readily observed in hetero-epitaxial thin films with misfit strains less than 4%, existing atomistic models predict that a critical strain over 7.8% is needed to overcome the kinetic barrier for dislocation nucleation. Using zero-temperature energy barrier calculations and finite-temperature Molecular Dynamics simulations, we show that 3-dimensional surface features such as a sharpl…
3C-SiC epitaxially grown on Si displays a large wealth of extended defects. In particular, single, double and triple stacking faults (SFs) are observed in several experiments to coexist. Overabundance of defects has so far limited the exploitation of 3C-SiC/Si for power electronics, in spite of its several ideal properties (mainly in terms of wide gap, high breakdown fields and thermal properties) and the possibility of a direct integration in the Si technology. Here we use a multiscale approach, based on both classical molecular dynamics (MD) simulations and first-principle calculations, to i…
An atomistic first-principles-based effective Hamiltonian is used to investigate energy storage in Ba(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$ relaxor ferroelectrics, both in their bulk and epitaxial films' forms, for electric fields applied along different crystallographic directions. We find that the energy density linearly increases with temperature for electric fields applied along the pseudocubic [001], [110] and [111] directions in Ba(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$ bulk. For films at room temperature, the energy density adopts different behaviors (i.e., increase versus decrease) with strain depending …
Germanium is an extremely important material used for numerous functional applications in many fields of nanotechnology. In this paper, we study the crystallization of amorphous Ge using atomistic simulations of critical nano-metric nuclei at high temperatures. We find that crystallization occurs by the recurrent transfer of atoms via a diffusive process from the amorphous phase into suitably-oriented crystalline layers. We accompany our simulations with a comprehensive thermodynamic and kinetic analysis of the growth process, which explains the energy balance and the interfacial growth veloci…
