Liquid ordering induced heterogeneities in homogeneous nucleation during solidification of pure metals

Homogeneous crystal nucleation is prone to formation of defects and often experiences heterogeneities,the inferences of which are crucial in processing crystalline materials and controlling their physical properties. It has been debated in literature whether the associated heterogeneities are an integral part of the homogenous nucleation. In this study by integrating a probabilistic approach with large-scale molecular dynamics simulations based on the most advanced high-temperature interatomic potentials, we attempt to address the ambiguity over the sources and mechanisms of heterogeneities in homogenous nucleation during solidification of pure melts. Different classes of structured metals are investigated for this purpose,including face-centered cubic aluminum, body-centered cubic iron, and hexagonal close-packed magnesium. The results reveal, regardless of the element type or the solidified crystal structure, that the densification process of liquid metals is accompanied by short-range orderings of atoms prior to the formation of crystals, controlling the heterogeneities during homogenous nucleation.

A multi-attribute decision making approach of mix design based on experimental soil characterization

The clay mineral composition is one of the major factors that governs the physical properties of silty sand subgrade. Therefore, a thorough knowledge of mineral composition is essential to predict the optimum engineering properties of the soil, which is generally characterized by different indices like maximum dry density （MDD）, California bearing ratio （CBR）, unconfined compressive strength （UCS） and free swelling index （FSI）. In this article, a novel multi- attribute decision making （MADM） based approach of mix design has been proposed for silty sand- artificial clay mix to improve the characteristic strength of a soil subgrade. Experimental investigation has been carried out in this study to illustrate the proposed approach of selecting appropriate proportion for the soil mix to optimize all the above mentioned engineering properties simultaneously. The results show that a mix proportion containing approximately 90% silty sand plus 10% bentonite soil is the optimal combination in context to the present study. The proposed methodology for optimal decision making to choose appropriate combination of bentonite and silty sand is general in nature and therefore, it can be extended to other problems of selecting mineral compositions.

Probing the compound effect of spatially varying intrinsic defects and doping on mechanical properties of hybrid graphene monolayers

Doping in pristine 2 D materials brings about the advantage of modulating wide range of mechanical properties simultaneously.However,intrinsic defects(such as Stone-Wales and nanopore) in such hybrid materials are inevitable due to complex manu facturing and synthesis processes.Besides that,de fects and irregularities can be intentionally induced in a pristine nanostructure for multi-synchronous modulation of various multi-functional properties.Whatever the case may be,in order to realistically analyse a doped graphene sheet,it is of utmost importance to investigate the compound effect of doping and defects in such 2 D monolayers.Here we present a molecular dynamics based investigation for probing mechanical properties(such as Young’s modulus,post-elastic behaviour,failure strength and strain)of doped graphene(C14 and Si) coupling the effect of inevitable defects.Spatial sensitivity of defect and doping are systematically analyzed considering different rational instances.The study reveals the effects of individual defects and doping along with their possible compounded influences on the failure stress,failure strain,Young’s modulus and constitutive relations beyond the elastic regime.Such detailed mechanical characterization under the practically relevant compound effects would allow us to access the viability of adopting doped graphene in various multifunctional nanoelectromechanical devices and systems in a realistic situation.