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1 Bedrov, Dmitro; Smith, Grant D.Thermodynamic, transport and viscoelastic properties of PBX-9501 binder: a molecular dynamics simulation studyAtomistic molecular dynamics simulations were performed on a low molecular weight nitroplasticized Estane® mixture representative of the binder used in PBX-9501. Pressurevolume-temperature (PVT) behavior over a wide range of pressure and temperatures above the order-disorder temperature (ODT) of Es...PBX-9501 binder; Estane; Viscosity; Shear stress relaxation modulus2008-04-04
2 Liu, FengSimple generic method for predicting the effect of strain on surface diffusionWe show, by first-principles calculations, that the effect of external strain on surface diffusion is inherently correlated with the intrinsic surface stress induced by the adatom along its diffusion pathways. We demonstrate a simple generic method for a priori predicting quantitatively how an ext...Surface diffusion; First-principles calculations; Adatoms2001-11
3 Stringfellow, Gerald B.; Shurtleff, James KevinHeterostructures in GaInP grown using a change in Te dopingIn organometallic vapor phase epitaxy, changes in growth conditions can be used to modulate the extent of CuPt ordering and, hence, the band gap energy of GaInP. One method is to add Te during growth. An increase in the band gap energy of 0.1 eV due to a decrease in ordering has been obtained by ...Heterostructures; Alloys2000
4 Tiwari, AshutoshZn0.9Co0.1O-based diluted magnetic semiconducting thin filmsHere we report a systematic study of structural, optical, and magnetic measurements on epitaxial Zn0.9Co0.1O films grown on c-plane sapphire single crystal, at various temperatures (500-650°C), using pulsed-laser deposition. The main emphasis in this work has been on the correlation of microstructu...ZnO; Cobalt2004
5 Liu, FengConfining P diffusion in Si by an As-doped barrier layerThe miniaturization of Si-based devices requires control of doping profile, which makes the understanding of dopant interaction and diffusion in Si critical. The authors have studied the effect of As doping on P diffusion in Si using first-principles calculations. The authors found a form of As-vaca...P diffusion; Silicon; Arsenic doping; As-doped barrier; Diffusion control2007
6 Liu, FengMagnetization on rough ferromagnetic surfacesUsing Ising-model Monte Carlo simulations, we show a strong dependence of surface magnetization on surface roughness. On ferromagnetic surfaces with spin-exchange coupling larger than that of the bulk, the surface magnetic ordering temperature decreases toward the bulk Curie temperature with incre...Ferromagnetic surfaces; Surface magnetization2000-11
7 Stringfellow, Gerald B.; Shurtleff, James KevinBi surfactant effects on ordering in GaInP grown by organometallic vapor-phase epitaxyThe effect of the isoelectronic surfactant Bi on surface structure and ordering has been studied for GaInP semiconductor alloys grown by organometallic vapor-phase epitaxy. A small amount of Bi trimethylbismuth added during growth is found to result in disordering for layers grown using conditions t...Surfactant; Semiconductors; Trimethylbismuth2000
8 Liu, FengDetermining the adsorptive and catalytic properties of strained metal surfaces using adsorption-induced stressWe demonstrate a model for determining the adsorptive and catalytic properties of strained metal surfaces based on linear elastic theory, using first-principles calculations of CO adsorption on Au and K surfaces and CO dissociation on Ru surface. The model involves a single calculation of the adsorp...Strained metal surfaces; Adsorption-induced stress; Adsorptive properties; Catalytic properties2004
9 Smith, Grant D.; Bedrov, Dmitro; Borodin, OlegStructural relaxation and dynamic hetrogeneity in a polymer melt at attractive surfacesMolecular dynamics simulations of polymer melts at flat and structured surfaces reveal that, for the former, slow dynamics and increased dynamic heterogeneity for an adsorbed polymer is due to densification of the polymer in a surface layer, while, for the latter, the energy topography of the sur...Polymer melts; Structural relaxation; Dynamic heterogeneity; Attractive surfaces; Surface energy topography; Polymer densification2003-06
10 Liu, FengHydrogen induced Si surface segregation on Ge-covered Si(001)Using Fourier transform infrared-attenuated total reflectance spectroscopy in conjunction with hydrogen adsorption to probe surface layer composition, we observe a reversible place exchange between Ge and Si on Ge-covered Si(001) when the surface is dosed with atomic H at elevated temperatures. F...Si surface segregation; Ge-covered; Si(001)1998-10
11 Bedrov, Dmitro; Smith, Grant D.Molecular dynamics simulations of HMX crystal polymorphs using a flexible molecule force fieldMolecular dynamics simulations using a recently developed quantum chemistry-based atomistic force field [J. Phys. Chem. B 103 (1999) 3570] were performed in order to obtain unit cell parameters, coefficients of thermal expansion, and heats of sublimation for the three pure crystal polymorphs of octa...HMX; Crystal polymorphs; Force field; Coefficients of thermal expansion; Heat of sublimation; Cell parameters2002
12 Stringfellow, Gerald B.Electrical properties of nitrogen doped GaPThe electrical properties namely, electron concentration and mobility, have been investigated in the temperature range from 53 to 400 K for undoped and nitrogen-doped VPE GaP.Electron concentration; Ionization energy; Electron mobility1975
13 Bedrov, Dmitro; Smith, Grant D.Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: a molecular dynamics simulation studyNeutron scattering has shown the first diffraction peak in the structure factor of a 1,4-polybutadiene melt under compression to move to larger q values as expected but to decrease significantly in intensity. Simulations reveal that this behavior does not result from loss of structure in the polymer...Polymer melts; 1, 4-polybutadiene melts; Pressure; Structure factor2004-07
14 Smith, Grant D.; Borodin, OlegMolecular-dynamics simulation study of dielectric relaxation in a 1,4-polybutadiene meltWe have carried out atomistic molecular dynamics simulations of a melt of 1,4-poly(butadiene) from temperatures well above the experimentally observed merging of the primary a process and secondary b process down to temperatures approaching the experimentally observed bifurcation temperature. The re...Polymer melts; 1,4-polybutadiene; Chain dynamics; Conformational dynamics2002
15 Stringfellow, Gerald B.Miscibility gaps and spinodal decomposition in III/V quaternary alloys of the type AxByC1−x−yDThermodynamic concepts have been developed for the calculation of solid-phase miscibility gaps and spinodal decomposition in quaternary alloys of the type AxByC1−x−yD. These concepts have been applied to the analysis of III/V quaternary alloys using the delta-lattice-parameter (DLP) solution mod...Thermodynamics; Quartenary alloys; Coherent decomposition1983-01
16 Shetty, Dinesh K.On the effect of birefringence on light transmission in Polycrystalline Magnesium FluorideLight transmission in polycrystalline magnesium fluoride was studied as a function of the mean grain size at different wavelengths. The mean grain size was varied by annealing hot-pressed billets in argon atmosphere at temperatures ranging from 600 to 800°C for 1 hour. The grain-size and grain-orie...2014-01-01
17 Scarpulla, MichaelPulsed laser induced ohmic back contact in CdTe solar cellsCreating an ohmic back contact has long been a problem for making efficient CdTe solar cells. Current devices utilize some combination of preferential chemical etching, buffer layer, and Cu doping with additional cost, time, and complexity added for each step. In this Letter, these processes are esc...2014-01-01
18 Scarpulla, MichaelPulsed laser processing of electrodeposited CuInSe2 photovoltaic absorber thin filmsIn this report we investigate the effects of pulsed laser annealing (PLA) on both as-electrodeposited (ED) and electrodeposited-furnace annealed (EDA) CuInSe2 (CIS) samples by varying the laser fluence (J/cm2) and number of pulses. Results for as-ED samples indicate that liquid CIS-phase formation d...2011-01-01
19 Tiwari, AshutoshShape of the Hanle curve in spin-transport structures in the presence of an ac driveResistance between two ferromagnetic electrodes coupled to a normal channel depends on their relative magnetizations. The spin-dependent component, R, of the resistance changes with magnetic field, B, normal to the directions of magnetizations. In the field of spin transport, this change, R(B), orig...2014-01-01
20 Ostafin, AgnesNanomedicine making headway across the blood brain barrierNanotechnological advances implemented by nanomedicine have allowed significant development of imaging strategies, therapeutics and theranostics for many severe and life threatening diseases such as brain tumors, Alzheimer's disease, Parkinson's disease and other neurological disorders. The Blood-Br...2012-01-01
21 Tiwari, AshutoshOxides for spintronics: a review of engineered materials for spin injectionIn this article we have reviewed the role of oxides in spintronics research, and specifically how these materials stand to further improve the efficiencies and capabilities of spin injection for active spintronic device development. The use of oxides in spintronics is advantageous in that they are s...2014-01-01
22 Liu, FengOrbit- and atom-resolved spin textures of intrinsic, extrinsic, and hybridized Dirac cone statesCombining first-principles calculations and spin- and angle-resolved photoemission spectroscopy measurements, we identify the helical spin textures for three different Dirac cone states in the interfaced systems of a two-dimensional (2D) topological insulator (TI) of a Bi(111) bilayer and a three-di...2014-01-01
23 Liu, FengPrediction of a Dirac state in monolayer TiB2We predict the existence of a Dirac state in a monolayer TiB2 sheet (m-TiB2), a two-dimensionalmetal diboride, based on first-principles calculations. The band structure of m-TiB2 is found to be characterized with anisotropic Dirac cones with the largest Fermi velocity of 0.57 × 106 m/s, which is a...2014-01-01
24 Liu, FengTopological and electronic transitions in a Sb(111) nanofilm: the interplay between quantum confinement and surface effectWhen the dimension of a solid structure is reduced, there will be two emerging effects, quantum confinement and surface effect, which dominate at nanoscale. Based on first-principles calculations, we demonstrate that due to an intriguing interplay between these two dominating effects, the topologica...2012-01-01
25 Liu, FengTuning nucleation density of metal island with charge doping of graphene substrateWe have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in Fe-deposition on graphene substrate as an example. It was found ...2014-01-01
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