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

United States. Dept. of Energy. Office of Basic Energy Sciences. Center for Materials in Irradiation and Mechanical Extremes (CMIME) (Award 2008LANL1026)

The role of interface structure in controlling high helium concentrations

Paramagnetic centers in nano Si3N4 particles and their nature were comparatively studied before and after neutron irradiation. Electron Paramagnetic Resonance (EPR) spectroscopic analysis was performed at magnetic field values of 0.05–0.55 T (500–5500 Gauss). The 3460G-3580G area corresponding to Si-based paramagnetic centers is discussed in detail. After neutron irradiation some annihilated EPR signal explained. The formation mechanisms of Si–Si, Si3Si* and SiN3-based paramagnetic centers and the effect of neutron-induced transmutation on them has been studied. 

EPR study of silicon nitride (Si3N4) nanoparticles exposed to neutron irradiation

Radiation resistance of thin TiN films as a result of irradiation with low-energy Kr14+ ions

The paper presents the results of a systematic study of the effect of exposure to low-energy O2+ ions on the structural, optical, mechanical properties, as well as resistance to degradation and aging of thin TiO2 films. The studied samples were obtained using the magnetron sputtering method; the film thickness was 600 nm. Atomic force and scanning electron microscopy, energy dispersive analysis, X-ray diffraction, and UV–Vis spectroscopy were used as the main research methods. In the course of the results, dose dependences of changes in the properties of thin films were established, and it was also shown that irradiation leads to an increase in hardness and resistance to cracking due to radiation hardening. A decrease in the band gap from 3.61 to 3.43 eV not only changes the optical properties, but also has a significant effect on the change in the conductivity. The novelty and relevance of this study lies not only in obtaining new data on the effect of ionizing radiation on the properties of thin films, but also in expanding the prospects for the use of ion irradiation for the purpose of radiation hardening and modification of new materials.

Study of the Effect of Low-Energy Irradiation with O2+ Ions on Radiation Hardening and Modification of the Properties of Thin TiO2 Films

Modeling of microstructure and elastic properties of nc-TiN/a-Si3N4 nanocomposite

Simulation of defect formation, amorphization and cluster formation processes in nc -TiN/ a -Si 3 N 4 nanocomposite under Xe irradiation

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Modeling of microstructure and elastic properties of nc-TiN/a-Si3N4 nanocomposite

Simulation of defect formation, amorphization and cluster formation processes in nc -TiN/ a -Si 3 N 4 nanocomposite under Xe irradiation