相关论文: Finite-temperature screw dislocation core structur…

We introduce a powerful Monte Carlo (MC) algorithm for the atomistic simulation of bulk models of oligo- and poly-thiophenes by redesigning MC moves originally developed for considerably simpler polymer structures and architectures, such as…

Topologically secure spin configurations, such as skyrmions and bimerons, offer a compelling alternative to conventional magnetic domains, potentially enabling high-density, low-power spintronic devices. These pseudo-particles,…

In dislocation dynamics (DD) simulations, the most computationally intensive step is the evaluation of the elastic interaction forces among dislocation ensembles. Because the pair-wise interaction between dislocations is long-range, this…

In [3] a simple discrete scheme for the motion of screw dislocations toward low energy configurations has been proposed. There, a formal limit of such a scheme, as the lattice spacing and the time step tend to zero, has been described. The…

The dislocation core field, which comes in addition to the Volterra elastic field, is studied for the <111> screw dislocation in alpha-iron. This core field, evidenced and characterized using ab initio calculations, corresponds to a biaxial…

The theory of the dislocation motion in the periodic potential relief of the crystal lattice (the Peierls-Nabarro barriers) is reviewed. On the basis of the kink mechanism the temperature dependence of the flow stress is described for a…

In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative…

Dislocation based modeling of plasticity is one of the central challenges at the crossover of materials science and continuum mechanics. Developing a continuum theory of dislocations requires the solution of two long standing problems: (i)…

A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…

A plastic crack model for smectic A liquid crystals under longitudinal shear is suggested. The solution of screw dislocation in smectic A is the key in which the correct result is just obtained by overcoming a longstanding puzzle [19]. We…

We reformulate the theory of polycrystalline plasticity, in externally driven, nonequilibrium situations, by writing equations of motion for the flow of energy and entropy associated with dislocations. Within this general framework, and…

Analysis is given of the changes of dislocation motion modes with stress and temperature variation. Different regimes of dislocation kink pair formation and spreading (motion in the random potential, in the field of random forces, the…

We propose an energy-consistent mathematical model for motion of dislocation curves in elastic materials using the idea of phase field model. This reveals a hidden gradient flow structure in the dislocation dynamics. The model is derived as…

Dipolar dislocation loops, prevalent in fcc metals, are widely recognized as controlling many physical aspects of plastic deformation. We present results of 3D dislocation dynamics simulations that shed light on the mechanisms of their…

Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…

An overview of advanced dynamical algorithms capable of spanning the widely disparate time scales that govern the decay of metastable phases in discrete spin models is presented. The algorithms discussed include constrained transfer-matrix,…

We present a thermodynamic description of crystal plasticity. Our formulation is based on the Langer-Bouchbinder-Lookman thermodynamic dislocation theory (TDT), which asserts the fundamental importance of an effective temperature that…

Developing the non-equilibrium thermodynamics of friction is required for systematic design of low friction surfaces for a broad range of technological applications. Intuitively, the thermodynamic work done by a material sliding along a…

The Kinetic Monte Carlo (KMC) method has become an important tool for examination of phenomena like surface diffusion and thin film growth because of its ability to carry out simulations for time scales that are relevant to experiments. But…

This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…