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

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

J. Appl. Cryst.の発刊に際して

Nanocrystals are fundamental to modern science and technology. Mastery over the shape of a nanocrystal enables control of its properties and enhancement of its usefulness for a given application. Our aim is to present a comprehensive review of current research activities that center on the shape-controlled synthesis of metal nanocrystals. We begin with a brief introduction to nucleation and growth within the context of metal nanocrystal synthesis, followed by a discussion of the possible shapes that a metal nanocrystal might take under different conditions. We then focus on a variety of experimental parameters that have been explored to manipulate the nucleation and growth of metal nanocrystals in solution-phase syntheses in an effort to generate specific shapes. We then elaborate on these approaches by selecting examples in which there is already reasonable understanding for the observed shape control or at least the protocols have proven to be reproducible and controllable. Finally, we highlight a number of applications that have been enabled and/or enhanced by the shape-controlled synthesis of metal nanocrystals. We conclude this article with personal perspectives on the directions toward which future research in this field might take.

Shape‐Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics?

Microstructures and properties of high-entropy alloys

https://www.andrew.cmu.edu/user/dl0p/laughlin/pdf/PMS.pdf

Amorphous and nanocrystalline materials for applications as soft magnets

Phase relations and precipitation in Al–Mg–Si alloys with Cu additions

The development of Fe73.5Si13.5B9Nb3Cu1 (FINEMET) by Yoshizawa et al. and Fe88Zr7B4Cu1 (NANOPERM) by Inoue et al. have shown that nanocrystalline microstructures can play an important role in the production of materials with outstanding soft magnetic properties. The FINEMET and NANOPERM materials rely on nanocrystalline α-Fe3Si and α-Fe, respectively, for their soft magnetic properties. The magnetic properties of a new class of nanocrystalline magnets are described herein. These alloys with a composition of (Fe,Co)–M–B–Cu (where M=Zr and Hf) are based on the α- and α′-FeCo phases, have been named HITPERM magnets, and offer large magnetic inductions to elevated temperatures. This report focuses on thermomagnetic properties, alternating current (ac) magnetic response, and unambiguous evidence of α′-FeCo as the nanocrystalline ferromagnetic phase, as supported by synchrotron x-ray diffraction. Synchrotron data have distinguished between the HITPERM alloy, with nanocrystallites having a B2 structure from the ...

Structure and magnetic properties of (Fe0.5Co0.5)88Zr7B4Cu1 nanocrystalline alloys

http://www.contrib.andrew.cmu.edu/~dl0p/laughlin/pdf/248.pdf

David E. Laughlin

Papers

Amorphous and nanocrystalline materials for applications as soft magnets

Phase relations and precipitation in Al–Mg–Si alloys with Cu additions

Structure and magnetic properties of (Fe0.5Co0.5)88Zr7B4Cu1 nanocrystalline alloys

Nano-scale materials development for future magnetic applications

Precipitation hardening in aluminum alloy 6022