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 collected works

In an effort to unify the various phase-field models that have been used to study solidification, we have developed a class of phase-field models for crystallization of a pure substance from its melt. These models are based on an entropy functional, as in the treatment of Penrose and Fife, and are therefore thermodynamically consistent inasmuch as they guarantee spatially local positive entropy production. General conditions are developed to ensure that the phase field takes on constant values in the bulk phases. Specific forms of a phase-field function are chosen to produce two models that bear strong resemblances to the models proposed by Langer and Kobayashi. Our models contain additional nonlinear functions of the phase field that are necessary to guarantee thermodynamic consistency.

Thermodynamically-consistent phase-field models for solidification

Processing parameters in laser powder bed fusion metal additive manufacturing

Der vorliegende Band enthált sechs Beitrage, in denen punktuell und exemplarisch der Stand der Forschung beleuchtet wird. Ein Beitrag von Codling und Frasinski beschreibt in erster Linie Experimente zum noch wenig verstandenen Phânomen der dissoziativen Ionisation von Molekülen, bei dem diese in einem intensiven Laserfeld mehrere Elektronén verlieren und in Ionen mit hoher kinetischer Energie zerfallen. Ein wesentlicher Teil dieses Beitrags widmet sich einer von den Autoren entwickelten Auswertungstechnik, welche die Korrelationen zwischen den Fiugzeiten emittierter Ionen und Elektronén sichtbar macht. Es folgen drei Beitrage zur Théorie. Schmelcher und Cederbaum beschreiben Effekte starker statischer Felder, die nur dann zu verstehen sind, wenn die Nicht-Separation der Schwerpunktsbewegung im auBeren Magnetfeld korrekt beriicksichtigt wird. Dies fiihrt

Haifeng Wang

Papers

Atomistic insights into the deformation mechanism of a CoCrNi medium entropy alloy under nanoindentation

Effect of Al addition on the microstructure, mechanical and wear properties of TiZrNbHf refractory high entropy alloys

Rapid solidification of non-stoichiometric intermetallic compounds: Modeling and experimental verification

Analysis of non-equilibrium dendrite growth in a bulk undercooled alloy melt: Model and application

Identifying the origin of strain rate sensitivity in a high entropy bulk metallic glass