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

[신간의 별자리x] 우리/미술, 그리고 ‘슬픔의 박물관’

Microstructures and properties of high-entropy alloys

Mechanical alloying (MA) is a solid-state powder processng technique involving repeated welding, fracturing, and rewelding of powder particles in a high-energy ball mill. Originally developed to produce oxide-dispersion strengthened (ODS) nickel- and iron-base superalloys for applications in the aerospace industry, MA has now been shown to be capable of synthesizing a variety of equilibrium and non-equilibrium alloy phases starting from blended elemental or prealloyed powders. The non-equilibrium phases synthesized include supersaturated solid solutions, metastable crystalline and quasicrystalline phases, nanostructures, and amorphous alloys. Recent advances in these areas and also on disordering of ordered intermetallics and mechanochemical synthesis of materials have been critically reviewed after discussing the process and process variables involved in MA. The often vexing problem of powder contamination has been analyzed and methods have been suggested to avoid/minimize it. The present understanding of the modeling of the MA process has also been discussed. The present and potential applications of MA are described. Wherever possible, comparisons have been made on the product phases obtained by MA with those of rapid solidification processing, another non-equilibrium processing technique.

Mechanical Alloying And Milling

The elastic properties, elastic models and elastic perspectives of metallic glasses

The intrinsic plasticity or brittleness of crystalline metals correlates with the ratio of the elastic shear modulus μ to the bulk modulus B; when the ratio μ/B exceeds a critical value, the metal is brittle. Sufficient data on elastic moduli and toughness are now available to permit an assessment for metallic glasses. We find a similar correlation, with the critical value of μ/B for metallic glasses (0.41–0.43) more sharply defined than for crystalline metals. This critical value applies also for annealing-induced embrittlement of metallic glasses. The clear correlation between mechanical behaviour (plasticity or brittleness) and μ/B assists in understanding flow and fracture mechanisms, and in guiding alloy design to alleviate brittleness of metallic glasses.

Intrinsic plasticity or brittleness of metallic glasses

In contrast to the poor plasticity that is usually observed in bulk metallic glasses, super plasticity is achieved at room temperature in ZrCuNiAl synthesized through the appropriate choice of its composition by controlling elastic moduli. Microstructures analysis indicates that the super plastic bulk metallic glasses are composed of hard regions surrounded by soft regions, which enable the glasses to undergo true strain of more than 160%. This finding is suggestive of a solution to the problem of brittleness in, and has implications for understanding the deformation mechanism of, metallic glasses.

https://science.sciencemag.org/content/sci/315/5817/1385.full.pdf

Super Plastic Bulk Metallic Glasses at Room Temperature

Usually, monolithic bulk metallic glasses undergo inhomogeneous plastic deformation and exhibit poor ductility (< 1%) at room temperature. We present a new class of bulk metallic glass, which exhibits high strength of up to 2265 MPa together with extensive "work hardening" and large ductility of 18%. Significant increase in the flow stress was observed during deformation. The "work-hardening" capability and ductility of this class of metallic glass is attributed to a unique structure correlated with atomic-scale inhomogeneity, leading to an inherent capability of extensive shear band formation, interactions, and multiplication of shear bands.

/pdf/work-hardenable-ductile-bulk-metallic-glass-ldd6tivkc5.pdf

Weihua Wang

Papers

The elastic properties, elastic models and elastic perspectives of metallic glasses

Intrinsic plasticity or brittleness of metallic glasses

Super Plastic Bulk Metallic Glasses at Room Temperature

"Work-Hardenable" ductile bulk metallic glass.

Roles of minor additions in formation and properties of bulk metallic glasses