Digital Commons Network^™

The Effect Of Thermal History On The Atomic Structure Andmechanical Properties Of Amorphous Alloys, Nikolai V. Priezjev

Mechanical and Materials Engineering Faculty Publications

The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first relaxed near the glass transition temperature and zero pressure, and then rapidly cooled deep into the glass phase. It was found that glasses annealed at higher temperatures are relocated to higher energy states and their average glass structure remains more disordered, as reflected in the height of the first two peaks in the pair distribution function. The results of mechanical testing demonstrate that both the shear modulus and …

Accelerated Relaxation In Disordered Solids Under Cyclic Loading With Alternating Shear Orientation, Nikolai V. Priezjev

Mechanical and Materials Engineering Faculty Publications

The effect of alternating shear orientation during cyclic loading on the relaxation dynamics in disordered solids is examined using molecular dynamics simulations. The model glass was initially prepared by rapid cooling from the liquid state and then subjected to cyclic shear along a single plane or periodically alternated in two or three dimensions. We showed that with increasing strain amplitude in the elastic range, the system is relocated to deeper energy minima. Remarkably, it was found that each additional alternation of the shear orientation in the deformation protocol brings the glass to lower energy states. The results of mechanical tests …

Atomistic Modeling Of Heat Treatment Processes For Tuning The Mechanical Properties Of Disordered Solids, Nikolai V. Priezjev

Mechanical and Materials Engineering Faculty Publications

We investigate the effect of a single heat treatment cycle on the potential energy states and mechanical properties of metallic glasses using molecular dynamics simulations. We consider the three-dimensional binary mixture, which was initially cooled with a computationally slow rate from the liquid state to the solid phase at a temperature well below the glass transition. It was found that a cycle of heating and cooling can relocate the glass to either rejuvenated or relaxed states, depending on the maximum temperature and the loading period. Thus, the lowest potential energy is attained after a cycle with the maximum temperature slightly …

The Influence Of Complex Thermal Treatment On Mechanical Properties Of Amorphous Materials, Nikolai V. Priezjev, Qing-Long Liu

Mechanical and Materials Engineering Faculty Publications

We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive binary mixture, which is annealed from the liquid to the glassy state with various cooling rates and then either aged at constant temperature or subjected to thermal treatment. We found that in comparison to aged samples, thermal cycling with respect to a reference temperature of approximately half the glass transition temperature leads to more relaxed states with lower levels of potential energy. The largest energy decrease was observed for …

The Effect Of Cryogenic Thermal Cycling On Aging, Rejuvenation, And Mechanical Properties Of Metallic Glasses, Nikolai V. Priezjev

Mechanical and Materials Engineering Faculty Publications

The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with different cooling rates from the liquid phase to a low temperature well below the glass transition. The thermal treatment is applied by repeatedly heating and cooling the system at constant pressure, thus temporarily inducing internal stresses upon thermal expansion. We find that poorly annealed glasses are relocated to progressively lower levels of potential energy over consecutive cycles, whereas well annealed glasses can be rejuvenated at sufficiently large …

Spatiotemporal Analysis Of Nonaffine Displacements In Disorderedsolids Sheared Across The Yielding Point, Nikolai V. Priezjev

Mechanical and Materials Engineering Faculty Publications

The time evolution and spatial correlations of nonaffine displacements in deformed amorphous solids are investigated using molecular dynamics simulations. The three-dimensional model glass is represented via the binary mixture, which is slowly annealed well below the glass transition temperature and then sheared at a constant strain rate. It is shown that with increasing strain,the typical size of clusters of atoms with large nonaffine displacements increases, and these clusters remain spatially homogeneously distributed, until the yielding point when mobile atoms become localized within a system-spanning shear band. Furthermore, the yielding transition is associated with an abrupt change in the spatial correlation …

Shear Band Formation In Amorphous Materials Under Oscillatoryshear Deformation, Nikolai V. Priezjev

Mechanical and Materials Engineering Faculty Publications

The effect of periodic shear on strain localization in disordered solids is investigated using molecular dynamics simulations. We consider a binary mixture of one million atoms annealed to a low temperature with different cooling rates and then subjected to oscillatory shear deformation with a strain amplitude slightly above the critical value. It is found that the yielding transition occurs during one cycle but the accumulation of irreversible displacements and initiation of the shear band proceed over larger number of cycles for more slowly annealed glasses. The spatial distribution and correlation function of nonaffine displacements reveal that their collective dynamics changes …

Slow Relaxation Dynamics In Binary Glasses During Stress-Controlled, Tension-Compression Cyclic Loading, Nikolai V. Priezjev

Mechanical and Materials Engineering Faculty Publications

The effect of cyclic loading on relaxation dynamics and mechanical properties of metallic glasses is studied using molecular dynamics simulations. We consider the Kob-Andersen three-dimensional binary mixture rapidly cooled across the glass transition and subjected to thousands of tension-compression cycles in the elastic range. It was found that during cyclic loading at constant pressure, the system is relocated to progressively lower levels of the potential energy, thus promoting greater densification and higher strength. Furthermore, with increasing stress amplitude, the average glass density increases and the minimum of the potential energy becomes deeper, while the elastic modulus is reduced. The typical …

The Yielding Transition In Periodically Sheared Binary Glasses At Finite Temperature, Nikolai V. Priezjev

Mechanical and Materials Engineering Faculty Publications

Non-equilibrium molecular dynamics simulations are performed to investigate the dynamic behavior of three-dimensional binary glasses prepared via an instantaneous quench across the glass transition. We found that with increasing strain amplitude up to a critical value, the potential energy approaches lower minima in steady state, whereas the amplitude of shear stress oscillations becomes larger. Below the yielding transition, the storage modulus dominates the mechanical response, and the gradual decay of the potential energy over consecutive cycles is accompanied by reduction in size of transient clusters of atoms with large nonaffine displacements. In contrast, above the yield strain, the loss modulus …

Molecular Dynamics Simulations Of Pure Polytetrafluoroethylene Near Glassy Transition Temperature For Different Molecular Weights, Rawan Al-Nsour

Theses and Dissertations

Fluoropolymers are employed in countless end-user applications across several industries. One such fluoropolymer is polytetrafluoroethylene. This research is concerned with studying and understanding the thermal behavior of polytetrafluoroethylene. Such understanding is critical to predict its behavior in diverse service environments as the polymer ages and for allowing bottom up design of improved polymers for specific applications.

While a plethora of experiments have investigated the thermal properties of polytetrafluoroethylene, examining these properties using molecular dynamics simulations remains in its infancy. In particular, the current body of molecular dynamics research on polytetrafluoroethylene has primarily focused on studying polytetrafluoroethylene phases, its physical nature, …