Molecular dynamics studies of brittle fracture of SiO2

By applying for molecular dynamics (MD) simulation and Griffith fracture criterion, the brittle behavior of crack extension of mode I type is investigated. The critical stress intensity factor (SIF)K-Ic(MD) of crack extension is calculated, and the evolution of atoms near crack tip is observed. It is found that K-Ic(MD) is in good agreement with the Griffith ftacture criterion K-Ic(Griffith).

Smaller Deborah number inducing more serrated plastic flow of metallic glass

Spherical nano-indentations of Cu46Zr54 bulk metallic glass (BMG) model systems were performed using molecular dynamics (MD) computer simulations, focusing specifically on the physical origin of serrated plastic flow. The results demonstrate that there is a direct correlation between macroscopic flow serration and underlying irreversible rearrangement of atoms, which is strongly dependent on the loading (strain) rate and the temperature. The serrated plastic flow is, therefore, determined by the magnitude of such irreversible rearrangement that is inhomogeneous temporally. A dimensionless Deborah number is introduced to characterize the effects of strain rate and temperature on serrations. Our simulations are shown to compare favorably with the available experimental observations.

Splitting the fast and slow motions in molecular dynamics simulations based on the change of cold potential well bottom

Abstract. The atomic motion is coupled by the fast and slow components due to the high frequency vibration of atoms and the low frequency deformation of atomic lattice, respectively. A two-step approximate method was presented to determine the atomic slow motion. The first step is based on the change of the location of the cold potential well bottom and the second step is based on the average of the appropriate slow velocities of the surrounding atoms. The simple tensions of one-dimensional atoms and two-dimensional atoms were performed with the full molecular dynamics simulations. The conjugate gradient method was employed to determine the corresponding location of cold potential well bottom. Results show that our two-step approximate method is appropriate to determine the atomic slow motion under the low strain rate loading. This splitting method may be helpful to develop more efficient molecular modeling methods and simulations pertinent to realistic loading conditions of materials.

Verification of a scaling law in few-cycle laser pulses

The scaling law of photoionization in few-cycle laser pulses is verified in this paper. By means of numerical solution of time-dependent Schrodinger equation, the photoionization and the asymmetry degree of photoionization of atoms with different binding potential irradiated by various laser pulses are studied. We find that the effect of increasing pulse intensity is compensated by deepening the atomic binding potential. In order to keep the asymmetric photoionization unchanged, if the central frequency of the pulse is enlarged by k times, the atomic binding potential should also be enlarged by k times, and the laser intensity should be enlarged by k(3) times. (c) 2005 Optical Society of America.

A scaling law of photoelectron angular distributions in one-cycle laser pulses

The photoelectron angular distributions (PADs) from above-threshold ionization of atoms irradiated by one-cycle laser pulses satisfy a scaling law. The scaling law denotes that the main features of the PADs are determined by four dimensionless parameters: (1) the ponderomotive number u(p) = U-p/hw, the ponderomotive energy U-p in units of laser photon energy; (2) the binding number E-b = E-b/h(w), the atomic binding energy E-b in units of laser photon energy; (3) the number of absorbed photons q; (4) the carrier-envelope phase phi(0), the phase of the carrier wave with respect to the envelope. We verify the scaling law by theoretical analysis and numerical calculation, compared to that in long-pulse case. A possible experimental test to verify the scaling law is suggested.

Creation of arbitrary coherent superposition states in four-level systems

Using the technique of stimulated Raman adiabatic passage, we propose schemes for creating arbi- trary coherent superposition states of atoms in four-level systems: a A-type system with twofold final states and a four-level ladder system. With the use of a control field, arbitrary coherent superposition states are created without the condition of multiphoton resonance. Suitable manipulation of detunings and the control field can create either a single state or any superposition states desired. (c) 2005 Pleiades Publishing, Inc.

Ionization suppression of diatomic molecules in strong laser fields

The ionization rate of molecules in intense laser fields may be much lower than that of atoms with similar binding energy. This phenomenon is termed the ionization suppression of molecules and is caused by the molecular inner structure. In this paper, we perform a comprehensive study of the ionization suppression of homonuclear diatomic molecules in intense laser fields of linear and circular polarizations. We find that for linear polarization the total ionization rate and the ionization suppression depend greatly on the molecular alignment, and that for circular polarization the ionization suppression of molecules in the antibonding (bonding) shells disappears (appears) for laser intensities around 10(15) W/cm(2). We also find that the molecular photoelectron energy spectra are greatly changed by the interference effect, even though the total ionization rate of molecules remains almost the same as that of their companion atoms.

A scaling law of photoionization in few-cycle regime

In this paper, a scaling law of photoionization of atoms irradiated by intense, few- cycle laser pulses is established. The scaling law sets a relation to the phase- dependent ionization with the kinetic energy of photoelectrons, the duration and peak intensity of short pulses, and the ionization potential of the target atoms. We find that it will be advantageous to manifest the phase- dependent photoionization by choosing the target atoms with larger ionization potential, using laser with smaller carrier- frequency, and increasing the pulse intensity. (c) 2007 Optical Society of America.

Epitaxial growth of GaNAs/GaAs heterostructure materials

A series of systematic experiments on the growth of high quality GaNAs strained layers on GaAs (001) substrate have been carried out by using DC active Nz plasma, assisted molecular beam epitaxy. The samples of GaNAs between 3 and 200 nm thick were evaluated by double crystal X-ray diffraction (XRD) and photoluminescence (PL) measurements. PL and XRD measurements for these samples are in good agreement. Some material growth and structure parameters affecting the properties of GaNAs/GaAs heterostructure were studied; they were: (1) growth temperature of GaNAs epilayer; (2) electrical current of active N-2 plasma; (3) Nz flow rate; (4) GaNAs growth rate; (5) the thickness of GaNAs strained layer. XRD and PL measurements showed that superlattice with distinct satellite peaks up to two orders and quantum well structure with intensity at 22 meV Fourier transform infrared spectroscopy (FWHM) can be achieved in molecular beam epitaxy (MBE) system. (C) 2000 Published by Elsevier Science S.A. All rights reserved.

EFFECTS OF AN EXTERNAL MAGNETIC-FIELD ON SHALLOW DONOR LEVELS IN SEMICONDUCTORS

An extension of Faulkner's method for the energy levels of the shallow donor in silicon and germanium at zero field is made in order to investigate the effects of a magnetic field upon the excited states. The effective-mass Hamiltonian matrix elements of an electron bound to a donor center and subjected to a magnetic field B, which involves both the linear and quadratic terms of magnetic field, are expressed analytically and matrices are solved numerically. The photothermal ionization spectroscopy of phosphorus in ultrapure silicon for magnetic fields parallel to the [1,0,0] and [1,1,1] directions and up to 10 T is explained successfully.

MATRIX DESCRIPTION OF DYNAMIC HOLZ DIFFRACTION TESTED ON THE STRAINED LAYER SUPERLATTICE SI/GESI

A matrix formulation has been developed and applied to simulate large-angle convergent-beam electron diffraction (LACBED) patterns from the Si/GexSi1-x strained layer superlattice (SLS). Good quantitative agreement has been achieved between experimental and simulated patterns. By utilizing dynamical HOLZ line patterns, we demonstrate that an accuracy of better than 0.1% can be achieved in the determination of the averaged lattice constant of a SLS, and the averaged number of layers of atoms within one period of SLS can be determined up to a single monolayer.

Preparation of Semi-Insulating Material by Annealing Undoped InP

Semi-insulating (SI) InP wafers of 50 and 75mm in diameter can be obtained by annealing of undoped liquid encapsulated Czochralski (LEC) InP at 930 ℃ for 80h. The annealing ambient can be pure phosphorus (PP) or iron phosphide (IP). The IP-SI InP wafers have good electrical parameters and uniformity of whole wafer. However, PP-SI InP wafers exhibit poor uniformity and electrical parameters, Photoluminescence which is subtle to deep defect appears in IP-annealed semi-insulating InP. Traps in annealed SI InP are detected by the spectroscopy of photo-induced current transient. The results indicate that there are fewer traps in IP-annealed undoped SI InP than those in as-grown Fe-doped and PP-undoped SI-undoped SI InP. The formation mechanism of deep defects in annealed undoped InP is discussed.

Epitaxial growth of GaNAs/GaAs heterostructure materials

A series of systematic experiments on the growth of high quality GaNAs strained layers on GaAs (001) substrate have been carried out by using DC active Nz plasma, assisted molecular beam epitaxy. The samples of GaNAs between 3 and 200 nm thick were evaluated by double crystal X-ray diffraction (XRD) and photoluminescence (PL) measurements. PL and XRD measurements for these samples are in good agreement. Some material growth and structure parameters affecting the properties of GaNAs/GaAs heterostructure were studied; they were: (1) growth temperature of GaNAs epilayer; (2) electrical current of active N-2 plasma; (3) Nz flow rate; (4) GaNAs growth rate; (5) the thickness of GaNAs strained layer. XRD and PL measurements showed that superlattice with distinct satellite peaks up to two orders and quantum well structure with intensity at 22 meV Fourier transform infrared spectroscopy (FWHM) can be achieved in molecular beam epitaxy (MBE) system. (C) 2000 Published by Elsevier Science S.A. All rights reserved.

Splitting the Fast and Slow Motions in Molecular Dynamics Simulations Based on the Change of Cold Potential Well Bottom

The atomic motion is coupled by the fast and slow components due to the high frequency vibration of atoms and the low frequency deformation of atomic lattice, respectively. A two-step approximate method was presented to determine the atomic slow motion. The first step is based on the change of the location of the cold potential well bottom and the second step is based on the average of the appropriate slow velocities of the surrounding atoms. The simple tensions of one-dimensional atoms and two-dimensional atoms were performed with the full molecular dynamics simulations. The conjugate gradient method was employed to determine the corresponding location of cold potential well bottom. Results show that our two-step approximate method is appropriate to determine the atomic slow motion under the low strain rate loading. This splitting method may be helpful to develop more efficient molecular modeling methods and simulations pertinent to realistic loading conditions of materials.

Doubly excited 2s2p P-1,3(1) resonances in photoionization of helium

The multi-configuration Dirac Fock (MCDF) method is implemented to study doubly excited 2s2p P-1,3(1) resonances of the helium atom and the interference between photoionization and photo excitation autoionization processes. In order to reproduce the total photoionization sprectra, the excited energies from the ground 1s(2) S-1(0) state to the doubly excited 2s2p P-1,3(1) states and the relevant Auger decay rates and widths are calculated in detail. Further more, the interference profile determined by the so-called Fano parameters q and rho(2) is also reproduced. Good agreement is found between the present results and other available theoretical and experimental results. This indeed shows a promising way to investigate the Fano resonances in photoionization of atoms within the MCDF scheme, although there are some discrepancies in the present calculations of the 2s2p P-3(1) state.