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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Metals have been mankind's most essential materials for thousands of years; however, their use is affected by ecological and economical concerns Alloys with higher strength and ductility could alleviate some of these concerns by reducing weight and improving energy efficiency However, most metallurgical mechanisms for increasing strength lead to ductility loss, an effect referred to as the strength-ductility trade-off Here we present a metastability-engineering strategy in which we design nanostructured, bulk high-entropy alloys with multiple compositionally equivalent high-entropy phases High-entropy alloys were originally proposed to benefit from phase stabilization through entropy maximization Yet here, motivated by recent work that relaxes the strict restrictions on high-entropy alloy compositions by demonstrating the weakness of this connection, the concept is overturned We decrease phase stability to achieve two key benefits: interface hardening due to a dual-phase microstructure (resulting from reduced thermal stability of the high-temperature phase); and transformation-induced hardening (resulting from the reduced mechanical stability of the room-temperature phase) This combines the best of two worlds: extensive hardening due to the decreased phase stability known from advanced steels and massive solid-solution strengthening of high-entropy alloys In our transformation-induced plasticity-assisted, dual-phase high-entropy alloy (TRIP-DP-HEA), these two contributions lead respectively to enhanced trans-grain and inter-grain slip resistance, and hence, increased strength Moreover, the increased strain hardening capacity that is enabled by dislocation hardening of the stable phase and transformation-induced hardening of the metastable phase produces increased ductility This combined increase in strength and ductility distinguishes the TRIP-DP-HEA alloy from other recently developed structural materials This metastability-engineering strategy should thus usefully guide design in the near-infinite compositional space of high-entropy alloys

Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off

Overview of constitutive laws, kinematics, homogenization and multiscale methods in crystal plasticity finite-element modeling: Theory, experiments, applications

We study orientation gradients and geometrically necessary dislocations (GNDs) in two ultrafine grained dual-phase steels with different martensite particle size and volume fraction (24 vol.% and 38 vol.%). The steel with higher martensite fraction has a lower elastic limit, a higher yield strength and a higher tensile strength. These effects are attributed to the higher second phase fraction and the inhomogeneous transformation strain accommodation in ferrite. The latter assumption is analyzed using high-resolution electron backscatter diffraction (EBSD). We quantify orientation gradients, pattern quality and GND density variations at ferrite–ferrite and ferrite–martensite interfaces. Using 3D EBSD, additional information is obtained about the effect of grain volume and of martensite distribution on strain accommodation. Two methods are demonstrated to calculate the GND density from the EBSD data based on the kernel average misorientation measure and on the dislocation density tensor, respectively. The overall GND density is shown to increase with increasing total martensite fraction, decreasing grain volume, and increasing martensite fraction in the vicinity of ferrite.

Orientation gradients and geometrically necessary dislocations in ultrafine grained dual-phase steels studied by 2D and 3D EBSD

On the role of non-basal deformation mechanisms for the ductility of Mg and Mg–Y alloys

We investigate the effect of grain size and grain orientation on deformation twinning in a Fe–22 wt.% Mn–0.6 wt.% C TWIP steel using microstructure observations by electron channeling contrast imaging (ECCI) and electron backscatter diffraction (EBSD). Samples with average grain sizes of 3 μm and 50 μm were deformed in tension at room temperature to different strains. The onset of twinning concurs in both materials with yielding which leads us to propose a Hall–Petch-type relation for the twinning stress using the same Hall–Petch constant for twinning as that for glide. The influence of grain orientation on the twinning stress is more complicated. At low strain, a strong influence of grain orientation on deformation twinning is observed which fully complies with Schmid's law under the assumption that slip and twinning have equal critical resolved shear stresses. Deformation twinning occurs in grains oriented close to 〈1 1 1〉//tensile axis directions where the twinning stress is larger than the slip stress. At high strains (0.3 logarithmic strain), a strong deviation from Schmid's law is observed. Deformation twins are now also observed in grains unfavourably oriented for twinning according to Schmid's law. We explain this deviation in terms of local grain-scale stress variations. The local stress state controlling deformation twinning is modified by local stress concentrations at grain boundaries originating, for instance, from incoming bundles of deformation twins in neighboring grains.

Stefan Zaefferer

Papers

On the role of non-basal deformation mechanisms for the ductility of Mg and Mg–Y alloys

The effect of grain size and grain orientation on deformation twinning in a Fe-22 wt.% Mn-0.6 wt.% C TWIP steel

The relation between ductility and stacking fault energies in Mg and Mg–Y alloys

Micromechanical and macromechanical effects in grain scale polycrystal plasticity experimentation and simulation

A study of microstructure, transformation mechanisms and correlation between microstructure and mechanical properties of a low alloyed TRIP steel