The superheated Melting of Grain Boundary

Based on a model of the melting of Grain Boundary (GB), we discuss the possibility of the existence of superheated GB state. A Molecular Dynamics simulation presented here shows that the superheated GB state can realized in the high symmetric tilt GB. Whether the sizes of liquid nuclei exceed a critical size determined the superheating grain boundary melting or not. Our results also indicate that the increase of melting point due to pressure is smaller than the superheating due to nucleation mechanism.Comment: Accepted by PRB, 7 pages and 5 figure

Kapitza conductance and phonon scattering at grain boundaries by simulation

We use a nonequilibrium molecular-dynamics method to compute the Kapitza resistance of three twist grain boundaries in silicon, which we find to increase significantly with increasing grain boundary energy, i.e., with increasing structural disorder at the grain boundary. The origin of this Kapitza resistance is analyzed directly by studying the scattering of packets of lattice vibrations of well-defined polarization and frequency from the grain boundaries. We find that scattering depends strongly on the wavelength of the incident wave packet. In the case of a high-energy grain boundary, the scattering approaches the prediction of the diffuse mismatch theory at high frequencies, i.e., as the wavelength becomes comparable to the lattice parameter of the bulk crystal. We discuss the implications of our results in terms of developing a general model of scattering probabilities that can be applied to mesoscale models of heat transport in polycrystalline systems

Scattering of g-process longitudinal optical phonons at hotspots in silicon

Transistors with gate lengths below 100 nm generate phonon hotspots with dimensions on the order of 10 nm and peak power densities of about 50 W/mum(3). This work employs molecular dynamics to investigate the impact of lattice energy density on phonon scattering at the hotspot. The hotspot studied in this work consists of longitudinal optical phonons involved in the g-type intervalley scattering of conduction electrons in silicon. A comparison of the decay modes in hotspots with high and moderate energy densities reveals that the decay mechanisms are the same but the relaxation rates differ. Scattering occurs through a three phonon process of the form LO-- \u3e LA+TA, involving the zone-edge transverse acoustic modes. An increase in the energy density from a moderate value of 5 to 125 W/mum(3) changes the relaxation time from 79 to 16 ps, approximately proportional to the the maximum initial amplitude of the phonons. This work improves the accuracy of the scattering rates of optical phonons and helps in advancing the electro-thermal modeling of nanotransistors

Atomistic simulation of nanocrystalline materials

Atomistic simulations show that high-energy grain boundaries in nanocrystalline copper and nanocrystalline silicon are highly disordered. In the case of silicon the structures of the grain boundaries are essentially indistinguishable from that of bulk amorphous silicon. Based on a free-energy argument, we suggest that below a critical grain size nanocrystalline materials should be unstable with respect to the amorphous phase

Lattice Thermal Conductivity of Quartz at High Pressure and Temperature from the Boltzmann Transport Equation

The thermal conductivities along the basal and hexagonal directions of α-quartz silica, the low-temperature form of crystalline SiO2, are predicted from the solution of the Boltzmann transport equation combined with the van Beest, Kramer, and van Santen potential for the temperature up to 900 K and the pressure as high as 4 GPa. The thermal conductivities at atmospheric pressure, which show a negative and nonlinear dependence on temperature, are in reasonable agreement with the experimental data. The influence of pressure on thermal conductivity is positive and linear. The pressure (P) and temperature (T) dependences of the thermal conductivity (λ) in basal and hexagonal directions are fitted to a function of the form λ = (b + cP) Ta. The thermal conductivity, influenced by temperature and pressure, is analyzed based on phonon properties, including spectral thermal conductivity, dispersion relation, phonon density of states, phonon lifetime, and phonon probability density distribution function

Phonon-defect scattering in doped silicon by molecular dynamics simulation

Molecular dynamics simulations are used to study the scattering of phonon wave packets of well-defined frequency and polarization from individual point defects and from a field of point defects in Si. The relative amounts of energy in the transmitted and reflected phonon fields are calculated and the parameters that influence the phonon scattering process are determined. The results show that the fractions of transmitted and reflected energies strongly depend on the frequency of the incident phonons and on the mass and concentration of the defects. These results are compared with the classic formula for the scattering strength for point defects derived by Klemens, which we find to be valid when each phonon-defect scattering event is independent. The Klemens formula fails when coupled multiple scattering dominates. The phonon density of states is used to characterize the effects of point defects on mode mixing

Comparison of the structure of grain boundaries in silicon and diamond by molecular-dynamics simulations

Molecular-dynamics simulations were used to synthesize nanocrystalline silicon with a grain size of up to 75 {angstrom} by crystallization of randomly misoriented crystalline seeds from the melt. The structures of the highly-constrained interfaces in the nanocrystal were found to be essentially indistinguishable from those of high-energy bicrystalline grain boundaries (GBs) and similar to the structure of amorphous silicon. Despite disorder, these GBs exhibit predominantly four-coordinated (sp{sup 3}-like) atoms and therefore have very few dangling bonds. By contrast, the majority of the atoms in high-energy bicrystalline GBs in diamond are three-coordinated (sp{sup 2}-like). Despite the large fraction of three-coordinated GB carbon atoms, they are rather poorly connected amongst themselves, thus likely preventing any type of graphite-like electrical conduction through the GBs

Comparison of the Structure of Grain Boundaries in Silicon and Diamond by Molecular-Dynamics Simulations

Molecular-dynamics simulations were used to synthesize nanocrystalline silicon with a grain size of up to 75 {angstrom} by crystallization of randomly misoriented crystalline seeds from the melt. The structures of the highly-constrained interfaces in the nanocrystal were found to be essentially indistinguishable from those of high-energy bicrystalline grain boundaries (GBs) and similar to the structure of amorphous silicon. Despite disorder, these GBs exhibit predominantly four-coordinated (sp{sup 3}-like) atoms and therefore have very few dangling bonds. By contrast, the majority of the atoms in high-energy bicrystalline GBs in diamond are three-coordinated (sp{sup 2}-like). Despite the large fraction of three-coordinated GB carbon atoms, they are rather poorly connected amongst themselves, thus likely preventing any type of graphite-like electrical conduction through the GBs

Quantum Breathers in a Nonlinear Lattice

We study nonlinear phonon excitations in a one-dimensional quantum nonlinear lattice model using numerical exact diagonalization. We find that multi-phonon bound states exist as eigenstates which are natural counterparts of breather solutions of classical nonlinear systems. In a translationally invariant system, these quantum breather states form particle-like bands and are characterized by a finite correlation length. The dynamic structure factor has significant intensity for the breather states, with a corresponding quenching of the neighboring bands of multi-phonon extended states.Comment: 4 pages, RevTex, 4 postscript figures, Physical Relview Letters (in press