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

Study of the corrosion characteristics of 304 and 316L stainless steel in the static liquid lithium

In this study, Inconel 718 alloys with various W additions (0, 6, 12, and 18 wt%) were fabricated by laser cladding. The influences of W addition on the microstructure and mechanical properties of the as-deposited Inconel 718 alloy were studied. The results show that with the rise of W addition, the fraction of Laves phase, the low-angle grain boundaries (LAGBs), and the dislocation density monotonically increase, whereas the grain size and interdendritic region of Inconel 718 alloy decrease, and the alloy with no interdendritic region can be obtained at a W addition of 18 wt%. Additionally, Fe2W phase is observed above the striped Laves phase in Inconel 718-18 W alloy. As the introduction of W increases from 0 to 18 wt%, the microhardness of alloys enhances from 273.1 ± 19.4 HV to 380.2 ± 12.6 HV. Moreover, the ultimate tensile strength (UTS) and yield strength tensile (YS) of the Inconel 718 are constantly enhanced by increasing W addition, while the elongation (El) decreases. The as-deposited alloy sample with 12 wt% W addition exhibits excellent comprehensive properties compared to the other samples. The YS, UTS, and El of Inconel 718-12 W alloy are 749.96 ± 16.25 MPa, 1106.71 ± 30.39 MPa, and 18.61 ± 1.47%, respectively. The excellent comprehensive mechanical properties of the Inconel 718-12 W alloy is mainly attributed to dislocation strengthening and solid solution strengthening. The present study provides a new way to achieve as-deposited Inconel 718 alloy with excellent synthetical mechanical properties. 

Microstructural evolution and strengthening mechanisms of Inconel 718 alloy with different W addition fabricated by laser cladding

The microstructure and corrosion behavior of Inconel 718- x W ( x = 0, 6, 12, and 18 wt%) coating was investigated. The results reveal that W addition can inhibit the formation of interdendritic, refine the grain size, promote the formation of Laves phase, and even form the Fe 2 W phase inside the Inconel 718-18W coating. The Inconel 718-6W coating demonstrates excellent corrosion resistance in 3.5 wt% NaCl solution with low corrosion current density, and high potential, and its polarization resistance is 11.99 times higher than that of the Inconel 718 coating. W element is able to promote production of more oxides and hydroxides on the surface of the coating by other elements, significantly enhancing the denseness and stability of the passive film. While excessive addition of W leads to a reduction in the corrosion resistance of the coatings, due to the increase in negative galvanic effect caused by the large number of Laves and Fe 2 W phases generated within the coatings. In addition, the geometrically necessary dislocations inside the coatings increase with the rise of W content, which can destroy the integrity of the passive film, adversely affecting the corrosion resistance. • The corrosion resistance of Inconel 718-xW coatings was investigated. • The W addition can refine the grain size of laser cladded Inconel 718. • The 6 wt% W addition can significantly improve corrosion resistance of Inconel 718. • Excessive addition of tungsten will diminish the improvement in corrosion resistance. • The corrosion resistance mechanisms of the Inconel 718- x W coatings are proposed. 

Influence of W content on microstructure and corrosion behavior of laser cladded Inconel 718 coating

Diffusion behavior determined by the new n-body potential in highly immiscible W/Cu system through molecular dynamics simulations

Molecular dynamics simulations of the diffusion characteristics on the Fe-W interfaces system

Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations

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Molecular dynamics simulations of the diffusion characteristics on the Fe-W interfaces system

Effect of symmetrical tilt grain boundary on the compatibility between copper and liquid lithium: Atomistic simulations