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

Bulk metallic glass (BMG) formers are multicomponent alloys that vitrify with remarkable ease during solidification. Technological interest in these materials has been generated by their unique properties, which often surpass those of conventional structural materials. The metastable nature of BMGs, however, has imposed a barrier to broad commercial adoption, particularly where the processing requirements of these alloys conflict with conventional metal processing methods. Research on the crystallization of BMG formers has uncovered novel thermoplastic forming (TPF)-based processing opportunities. Unique among metal processing methods, TPF utilizes the dramatic softening exhibited by a BMG as it approaches its glass-transition temperature and decouples the rapid cooling required to form a glass from the forming step. This article reviews crystallization processes in BMG former and summarizes and compares TPF-based processing methods. Finally, an assessment of scientific and technological advancements required for broader commercial utilization of BMGs will be made.

Processing of Bulk Metallic Glass

Amorphous solids, or glasses, are distinguished from crystalline solids by their lack of long-range structural order. At the level of two-body structural correlations, glassformers show no qualitative change upon vitrifying from a supercooled liquid. Nonetheless the dynamical properties of a glass are so much slower that it appears to take on the properties of a solid. While many theories of the glass transition focus on dynamical quantities, a solid's resistance to flow is often viewed as a consequence of its structure. Here we address the viewpoint that this remains the case for a glass. Recent developments using higher-order measures show a clear emergence of structure upon dynamical arrest in a variety of glass formers and offer the tantalising hope of a structural mechanism for arrest. However a rigorous fundamental identification of such a causal link between structure and arrest remains elusive. We undertake a critical survey of this work in experiments, computer simulation and theory and discuss what might strengthen the link between structure and dynamical arrest. We move on to highlight the relationship between crystallisation and glass-forming ability made possible by this deeper understanding of the structure of the liquid state, and emphasize the potential to design materials with optimal glassforming and crystallisation ability, for applications such as phase-change memory. We then consider aspects of the phenomenology of glassy systems where structural measures have yet to make a large impact, such as polyamorphism (the existence of multiple liquid states), aging (the time-evolution of non-equilibrium materials below their glass transition) and the response of glassy materials to external fields such as shear.

The role of local structure in dynamical arrest

The Williamson-Hall (W-H) equation, which has been used to obtain relative crystallite sizes and strains between samples since 1962, is revisited. A modified W-H equation is derived which takes into account the Scherrer equation, first published in 1918, (which traditionally gives more absolute crystallite size prediction) and strain prediction from Raman spectra. It is found that W-H crystallite sizes are on average 2.11 ± 0.01 times smaller than the sizes from Scherrer equation. Furthermore the strain from the W-H plots when compared to strain obtained from Raman spectral red-shifts yield factors whose values depend on the phases in the materials – whether anatase, rutile or brookite. Two main phases are identified in the annealing temperatures (350 °C–700 °C) chosen herein – anatase and brookite. A transition temperature of 550 °C has been found for nano-TiO2 to irreversibly transform from brookite to anatase by plotting the Raman peak shifts against the annealing temperatures. The W-H underestimation on the strain in the brookite phase gives W-H/Raman factor of 3.10 ± 0.05 whereas for the anatase phase, one gets 2.46 ± 0.03. The new βtot2cos2θ-sinθ plot and when fitted with a polynomial yield less strain but much better matching with experimental TEM crystallite sizes and the agglomerates than both the traditional Williamson-Hall and the Scherrer methods. There is greater improvement in the model when linearized – that is the βtotcos2θ-sinθ plot rather than the βtot2cos2θ-sinθ plot.

Strain and grain size of TiO2 nanoparticles from TEM, Raman spectroscopy and XRD: The revisiting of the Williamson-Hall plot method

Classical molecular dynamics investigations of the evolution of the microscopic structure and atomic dynamics are found to provide signatures of fragile-to-strong transition in a Cu-Zr bulk metallic glass forming alloy. Present study reveals that (i) the alloy exhibits a non-monotonic decoupling of the self-diffusion coefficient D and the relaxation time τ as observed in case of supercooled water despite the difference in the intermolecular interactions compared to this system, (ii) the temperature dependence of D and τ suggests a crossover from non-Arrhenius to Arrhenius behavior near mode-coupling transition temperature TC, and (iii) the alloy exhibits a crossover from Stokes-Einstein ((D ∼ (τ/T)−1) to fractional Stokes-Einstein (D ∝ (τ/T)−ζ) with exponent ζ ≈ 0.6. A weak first-order transition, associated with the fragile-to-strong transition, has also been observed in the undercooled region. These findings are in accordance with the growing idea of fragile-to-strong crossover having larger generality ...

Signatures of fragile-to-strong transition in a binary metallic glass-forming liquid.

Studies on nanocrystalline materials require an accurate determination of crystallite size as well as the microstrains induced in the material. X-ray diffraction (XRD) and transmission electron microscopy (TEM) are the two well-known techniques for this purpose. Based on XRD principles, numerous approaches such as use of Scherrer equation, integral breath analysis, single-line approximation, Hall-Williamson method, etc have been developed for estimation of crystallite size. Present work deals with a systematic application of Hall-Williamson method for crystallite size estimation of high-energy milled elemental silver and silver-metal oxide (AgMeO) type composite powders and its comparison with Scherrer equation that does not take into account the peak broadening due to strain. The effect of second phase particles on the crystallite size of silver matrix in AgMeO composite is also investigated.

/pdf/crystallite-size-estimation-of-elemental-and-composite-43h4xir12r.pdf

Crystallite size estimation of elemental and composite silver nano-powders using XRD principles

Isokinetic and isoconversional study of crystallization kinetics of a Zr-based metallic glass

The kinetics of crystallization of amorphous Cu50Ti50 alloy has been studied with the help of non-isothermal scanning experiments in a differential scanning calorimeter. The thermograms at different scanning rates show a sharp crystallization peak followed by a broad, diffuse exothermic event. The method suggested [K. Matusita, S. Sakka, Phys. Chem. Glasses 20 (1979) 77] and the peak shift method given by Kissinger have been utilized to derive important kinetics parameters namely activation energy of crystallization Ec, Avrami exponent, n; and dimensionality of growth m. The derived value of Ec = 303 ± 83 kJ/mol, obtained via the modified Kissinger equation, is in fair agreement with the reported value 280 kJ/mol for Cu50Ti50 [K.H.J. Buschow, Acta Metall. 31 (1983) 155; Scripta Metall. 17 (1983) 1135] and 261.2 kJ/mol for Cu40Ti60 glass reported by Miao et al. The results indicate bulk crystallization in the present amorphous alloy. The dimensionality of growth has been found to decrease with an increase in the heating rate.

Kinetics of crystallization of amorphous Cu50Ti50 alloy

Estimation of the free energy change on crystallization of multicomponent glass forming alloys

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