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

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.

Welding Metallurgy of

The indentation size effect is one of several size effects on strength for which “smaller is stronger.” Through use of geometrically self-similar indenters such as cones and pyramids, the size effect is manifested as an increase in hardness with decreasing depth of penetration and becomes important at depths of less than approximately 1 μm. For spherical indenters, the diameter of the sphere is the most important length scale; spheres with diameters of less than approximately 100 μm produce measurably higher hardnesses. We critically review experimental observations of the size effect, focusing on the behavior of crystalline metals, and examine prevailing ideas on the mechanisms responsible for the effect in light of recent experimental observations and computer simulations.

The Indentation Size Effect: A Critical Examination of Experimental Observations and Mechanistic Interpretations

https://www.mit.edu/%7Emingdao/papers/Acta_2007_Indentation_Overview.142.pdf

Yun-Hee Lee

Papers

Estimation of biaxial surface stress by instrumented indentation with sharp indenters

Measurement of residual-stress effect by nanoindentation on elastically strained (100) W

Influence of surface-roughness on indentation size effect

The role of hydrogen in hardening/softening steel: Influence of the charging process

Assessing welding residual stress in A335 P12 steel welds before and after stress-relaxation annealing through instrumented indentation technique