Highly efficient energy and mass transfer in bcc metals by supersonic 2-crowdions

Shepelev, Igor A.; Bachurin, D.V.; Korznikova, Elena A.

doi:10.1016/j.jnucmat.2022.153841

Cited by 9 publications

(6 citation statements)

References 79 publications

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“…In refs. [21][22][23][24], the mechanisms of the ballistic diffusion phenomenon known as crowdion motion able to contribute to the strain induced formation of non equilibrium solid solution is reported. However, detailed molecular dynamics studies of the atomistic mechanisms of formation of nonequilibrium solid solutions were not earlier addressed according to our literature analysis.…”

Section: Introductionmentioning

confidence: 99%

“…The binary Al-Zr phase diagram shows the maximum solubility of Zr in Al is about 0.234 wt% at the peritectic temperature of 660°C [12]. During solidification and equilibrium, a tetragonal DO 23 Al-3at.%Zr phase is formed with a wide range of cooling rates [13]. Interestingly, SPDs with huge strain or ultrasevere plastic deformation [14] made it possible to overcome these physical limitations and form unusual metastable super-saturated solid solutions, even in immiscible systems [15].…”

Section: Introductionmentioning

confidence: 99%

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A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation

Morkina,

Babicheva,

Korznikova

et al. 2023

Metals

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In a recent experimental work, as a result of severe plastic deformation, a non-equilibrium solid solution was obtained despite the very limited solubility of zirconium (Zr) in aluminum (Al). This opens up a new path in the development of heat-treatable alloys with improved electrical and mechanical properties, where mechanically dissolved elements can form intermetallic particles that contribute to precipitation strengthening. In the present study, molecular dynamics simulations were performed to better understand the process of mechanical dissolution of Zr within an Al model, with Zr atoms segregated along its grain boundaries. Stress–strain curves, radial distribution functions, and mechanisms of plastic deformation and dissolution of Zr in Al were analyzed. It is revealed that orientation of the grain boundary with segregation normal to the shear direction promotes more efficient mixing of alloy components compared to its parallel arrangement. This happens because in the second case, grain boundary sliding is the main deformation mechanism, and Zr tends to remain within the interfaces. In contrast, the involvement of dislocations in the case of normal orientation of grain boundaries with Zr segregation significantly contributes to deformation and facilitates better dissolution of Zr in the Al matrix. The findings obtained can provide new insights considering the role of texture during mechanical alloying of strongly dissimilar metals.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation

Morkina,

Babicheva,

Korznikova

et al. 2023

Metals

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“…Alpha particles have been proposed as a means of producing crowdions, consisting basically of a moving interstitial and obtained theoretically in the framework of the Frenkel-Kontorova model [19][20][21]. Supersonic crowdions have been described in one-dimensional models [22][23][24] and three-dimensional molecular classical and ab initio molecular dynamics [25,26]. However, generally speaking, crowdions transport mass but not electric charge.…”

Section: Quodons and Other Lattice Excitationsmentioning

confidence: 99%

Intrinsic localized modes in polymers and hyperconductors

Russell

Archilla

2022

Low Temperature Physics

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The history of the experimental study of nonlinear lattice excitations in layered silicate materials, when exposed to swift particles of appreciable momentum is described briefly. For brevity, and because of the difficulty of studying the structure of the lattice excitations, the term quodon was adopted to reflect their ballistic and quasione-dimensional propagative nature. Quodons in muscovite were observed experimentally. Eventually, it was deduced that the lattice excitations were carrying an electric charge. This led to the prediction of hyperconductivity (HC) in which charge is carried ballistically by neutral, mobile lattice excitations in absence of a driving electromotive force and at any temperature. HC was later observed experimentally. For practical applications of HC, it is necessary to encase the HC material in an insulating sheath. This focused attention on the behavior of insulating materials in the presence of quodons. These could enter the sheath by direct contact with the HC material or by the impact of the swift particles. It was found that quodons can exist and propagate in many different materials, perhaps all, but their behavior can vary dramatically. This universality and charge neutrality, together with their unexpected existence in the excellent insulator polytetrafluoroethylene, probably accounts for the delay in finding evidence of their existence.

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“…The results presented here are the first step in studying the physical properties of cubenes. Future studies will analyze phonon dispersion curves, nonlinear dynamics of cubenes including rotobreathers [ 31 , 32 , 33 , 34 , 35 ], and crowdions [ 67 ]. To solve these problems, a more complex interatomic potential should be used [ 50 , 51 , 52 , 53 , 54 , 55 , 56 , 57 ].…”

Section: Conclusion and Future Workmentioning

confidence: 99%

Mechanical Properties of Cubene Crystals

et al. 2022

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The fullerene family, whose most popular members are the spherical C60 and C70 molecules, has recently added a new member, the cube-shaped carbon molecule C8 called a cubene. A molecular crystal based on fullerenes is called fullerite. In this work, based on relaxational molecular dynamics, two fullerites based on cubenes are described for the first time, one of which belongs to the cubic system, and the other to the triclinic system. Potential energy per atom, elastic constants, and mechanical stress components are calculated as functions of lattice strain. It has been established that the cubic cubene crystal is metastable, while the triclinic crystal is presumably the crystalline phase in the ground state (the potential energies per atom for these two structures are −0.0452 and −0.0480 eV, respectively).The cubic phase has a lower density than the monoclinic one (volumes per cubene are 101 and 97.7 Å3). The elastic constants for the monoclinic phase are approximately 4% higher than those for the cubic phase. The presented results are the first step in studying the physical and mechanical properties of C8 fullerite, which may have potential for hydrogen storage and other applications. In the future, the influence of temperature on the properties of cubenes will be analyzed.

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Highly efficient energy and mass transfer in bcc metals by supersonic 2-crowdions

Cited by 9 publications

References 79 publications

A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation

A Molecular Dynamics Simulation to Shed Light on the Mechanical Alloying of an Al-Zr Alloy Induced by Severe Plastic Deformation

Intrinsic localized modes in polymers and hyperconductors

Mechanical Properties of Cubene Crystals

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