Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

In this chapter, we will restrict our attention to the ferrites and a few other closely related materials. The great interest in ferrites stems from their unique combination of a spontaneous magnetization and a high electrical resistivity. The observed magnetization results from the difference in the magnetizations of two non-equivalent sub-lattices of the magnetic ions in the crystal structure. Materials of this type should strictly be designated as “ferrimagnetic” and in some respects are more closely related to anti-ferromagnetic substances than they are to ferromagnetics in which the magnetization results from the parallel alignment of all the magnetic moments present. We shall not adhere to this special nomenclature except to emphasize effects, which are due to the existence of the sub-lattices.

Ferromagnetic materials

First principles calculations were performed to investigate the structural, elastic, and electronic properties of IrN2 for various space groups: cubic Fm-3m and Pa-3, hexagonal P3(2)21, tetragonal P4(2)/mnm, orthorhombic Pmmn, Pnnm, and Pnn2, and monoclinic P2(1)/c. Our calculation indicates that the P2(1)/c phase with arsenopyrite-type structure is energetically more stable than the other phases. It is semiconducting (the remaining phases are metallic) and contains diatomic N-N with the bond distance of 1.414 A. These characters are consistent with the experimental facts that IrN2 is in lower symmetry and nonmetallic. Our conclusion is also in agreement with the recent theoretical studies that the most stable phase of IrN2 is monoclinic P2(1)/c. The calculated bulk modulus of 373 GPa is also the highest among the considered space groups. It matches the recent theoretical values of 357 GPa within 4.3% and of 402 GPa within 7.8%, but smaller than the experimental value of 428 GPa by 14.7%. Chemical bonding and potential displacive phase transitions are discussed for IrN2. For IrN3, cubic skutterudite structure (Im-3) was assumed.

Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles

Atomic-level structure and structure–property relationship in metallic glasses

The first part of this two-part review focused on the fundamental and diagnostics aspects of laser-induced plasmas, only touching briefly upon concepts such as sensitivity and detection limits and largely omitting any discussion of the vast panorama of the practical applications of the technique. Clearly a true LIBS community has emerged, which promises to quicken the pace of LIBS developments, applications, and implementations. With this second part, a more applied flavor is taken, and its intended goal is summarizing the current state-of-the-art of analytical LIBS, providing a contemporary snapshot of LIBS applications, and highlighting new directions in laser-induced breakdown spectroscopy, such as novel approaches, instrumental developments, and advanced use of chemometric tools. More specifically, we discuss instrumental and analytical approaches (e.g., double- and multi-pulse LIBS to improve the sensitivity), calibration-free approaches, hyphenated approaches in which techniques such as Raman and fluorescence are coupled with LIBS to increase sensitivity and information power, resonantly enhanced LIBS approaches, signal processing and optimization (e.g., signal-to-noise analysis), and finally applications. An attempt is made to provide an updated view of the role played by LIBS in the various fields, with emphasis on applications considered to be unique. We finally try to assess where LIBS is going as an analytical field, where in our opinion it should go, and what should still be done for consolidating the technique as a mature method of chemical analysis.

https://journals.sagepub.com/doi/pdf/10.1366/11-06574

Laser-induced breakdown spectroscopy (LIBS), part II: review of instrumental and methodological approaches to material analysis and applications to different fields.

The reflectance of the controlled periodic Si nanowire (NW) arrays is systematically explored, which characterizes the influence on the solar energy harnessing ability by the geometries of the NW. A unique dependence of the reflectance of the Si NW array on the diameter, the height, and the bending of the NW are disclosed. The solar energy loss caused by the reflection of the Si NW array exhibits the minimum for the NW with intermediate diameter and length. A plane-wave-based transfer-matrix method (TMM) simulation is performed, which is well consistent with the experimental results. Our results demonstrate the design principle to optimize the Si NW arrays for high-efficiency solar cells.

/pdf/substantial-influence-on-solar-energy-harnessing-ability-by-3rxnha2i5r.pdf

Substantial influence on solar energy harnessing ability by geometries of ordered Si nanowire array.

The dielectric functions of direct-current-sputtered wedge-shaped ultrathin titanium (Ti) film on K9 glass were investigated in this paper. The wedge-shaped Ti thin film was deposited under the identical conditions with continuously varied thickness. Atomic force microscope revealed that the thin film surface was very smooth with the surface roughness of about 0.5 nm. The dielectric functions of the wedge-shaped films in the wavelength range of 300–1200 nm were obtained by a focused-beam ellipsometer with the beam size on the sample about 200 μm. Results show that e
 1, the real part of the dielectric function, is negative almost in the whole spectrum region, proving that the film at the measured area is continuous and shows metallic behavior. On the other hand, e
 1 decreases with the increase in the film thickness, while e
 2, the imaginary part of the dielectric function, has the opposite variation tendency. The changing of e
 1 with film thickness is due to the reduced electron–electron interactions and enhanced metallic behavior. While for e
 2, it gets larger with the increase in the film thickness, which is mainly owing to the decrease in the tensile stress in the film.

Study of the thickness effect on the dielectric functions by utilizing a wedge-shaped Ti film sample with continuously varied thickness

Niobium pentoxide (Nb2O5) films with different thicknesses were prepared using the electron beam evaporation method and then annealed at temperatures from 300 °C to 800 °C before being characterized by variable-angle spectroscopic ellipsometry, x-ray diffraction, etc. The results showed that the optical constants and microstructures of Nb2O5 films exhibit a strong dependence on the annealing temperature. In the visible light region, the refractive indices show a positive correlation with the annealing temperature from 300 °C to 600 °C, but a negative correlation from 600 °C to 800 °C. The amorphous Nb2O5 film converts into TT- Nb2O5 (pseudo-hexagonal) after annealing at 500–600 °C, and into T-Nb2O5 (orthorhombic) after annealing at 700–800 °C.

https://iopscience.iop.org/article/10.1088/0022-3727/49/26/265304/pdf

Optical constants of e-beam evaporated and annealed Nb2O5 thin films with varying thickness

We employed density functional theory to investigate the structural, electronic, and optical properties of α-Te tubular nanostructures. These α-Te tube-like structures, which are similar to carbon nanotubes in terms of their armchair and zigzag structures, are semiconductors with moderate bandgaps. The nanotubes in armchair configurations have an indirect-to-direct bandgap transition as tube diameter is decreased to a specific critical tube size, while those in zigzag configurations are always semiconductors with a direct gap independent of tube diameter. The calculated projected density of states reveals that such an indirect-to-direct bandgap transition found in armchair nanotubes can be attributed to the contributions of the different p-orbitals near the valence band maximum edges. The optical absorption spectra of α-Te nanotubes are found to be anisotropic and vary with the tube diameters. These findings are not only helpful for better understanding the physical characteristics of α-Te nanotubes but also opening up new possibilities for use in device applications.

/pdf/structural-electronic-and-optical-properties-of-a-te-tubular-1hqi1ric8s.pdf

Songyou Wang

Papers

Substantial influence on solar energy harnessing ability by geometries of ordered Si nanowire array.

Study of the thickness effect on the dielectric functions by utilizing a wedge-shaped Ti film sample with continuously varied thickness

Optical constants of e-beam evaporated and annealed Nb2O5 thin films with varying thickness

Structural, electronic, and optical properties of α-Te tubular nanostructures: A first-principles study

The Photoabsorption Spectrum of CO 2 at 104-170 nm