Search · four archives
Search · four archives
25 papers · ranked by Valyu relevance
Geraldine Anis, Thomas Hudson, P.E. Brommer
Nanoscale precipitates in the microstructure of nickel-based superalloys hinder dislocation motion, which results in an extraordinary strengthening effect at elevated temperatures. We used molecular dynamics (MD) with classical effective potential to observe the movement of an a 2 ⟨110⟩{111} edge dislocation under…
Xiaoxue Qin, A.H.W. Ngan, Yang Xiang
> Abstract. The Merriman-Bence-Osher threshold dynamics method is an efficient algorithm to simulate the motion by mean curvature. It has the advantages of being easy to implement and with high efficiency. In this paper, we propose a threshold dynamics method for dislocation dynamics in a slip plane, in which the…
Yuntong Huang, Shuyang Dai
Dislocation dynamic is a typically gradient flow problem, and most of work solves it just as ODE, which means that the interacting energy of dislocations is ignored. We take the interaction energy into account and use it to introduce new methods to speed up the simulation. The non-singular stress field theory is used…
Haiwei Zheng, Jianbin Liu, Shinji Muraishi, Jan Awrejcewicz
Interaction of a single dislocation line and a misfit spherical precipitate has been simulated by the Parametric Dislocation Dynamics (PDD) method in this research. The internal stress inside the precipitate is deduced from Eshelby’s inclusion theory, the stress of the dislocation line and outside the precipitate is…
Gábor Péterffy, Péter Dusán Ispánovity
Plastic deformation of most crystalline materials is due to the motion of lattice dislocations. Therefore, the simulation of the interaction and dynamics of these defects has become stateof-the-art method to study work hardening, size effects, creep and many other mechanical properties of metallic specimens. Lot of…
Xiaohua Niu, Yichao Zhu, Shuyang Dai, Yang Xiang
Dislocations are the main carriers of the permanent deformation of crystals. For simulations of engineering applications, continuum models where material microstructures are represented by continuous density distributions of dislocations are preferred. It is challenging to capture in the continuum model the short-range…
Luca Barbisan, Anna Marzegalli, Francesco Montalenti
Heteroepitaxial films of Ge on Si(001) are receiving wide attention due to several possible applications in micro- and opto-electronics. Understanding the dynamic behavior of linear defects, such as dislocations, is key. They are unavoidably present in such systems due to the lattice mismatch between the two materials…
F. X. liu, A. C. F Cocks, E. Tarleton
Plastic deformation in crystalline materials occurs through dislocation slip and strengthening is achieved with obstacles that hinder the motion of dislocations. At relatively low temperatures, dislocations bypass the particles by Orowan looping, particle shearing, cross-slip or a combination of these mechanisms. At…
Xiaowang Zhou, Donald K. Ward, Bryan M. Wong, F. Patrick Doty + 1 more
'Jonathan A. Zimmerman'] Abstract—Cd1-xZnxTe (CZT) crystals are the leading semiconductors for radiation detection, but their application is limited by the high cost of detector-grade materials. High crystal costs primarily result from property non-uniformity that causes low manufacturing yield. While tremendous…
Vignesh Vivekanandan, Peng Lin, Grethe Winther, Anter El–Azab
The continuum dislocation dynamics framework for mesoscale plasticity is intended to capture the dislocation density evolution and the deformation of crystals when subjected to mechanical loading. It does so by solving a set of transport equations for dislocations concurrently with crystal mechanics equations, with the…
Arttu Lehtinen, Lasse Laurson, Fredric Granberg, Kai Nordlund + 1 more
'Mikko J. Alava'] Plastic deformation of crystalline materials is governed by the features of stress-driven motion of dislocations. In the case of irradiated steels subject to applied stresses, small dislocation loops as well as precipitates are known to interfere with the dislocation motion, leading to an increased…
Santidan Biswas, Martin Grant, Indradev Samajdar, Arunansu Haldar + 1 more
'Anirban Sain'] Crystalline solids undergo plastic deformation and subsequently flow when subjected to stresses beyond their elastic limit. In nature most crystalline solids exist in polycrystalline form. Simulating plastic flows in polycrystalline solids has wide ranging applications, from material processing to…
Pandong Lin, Shugang Cui, Junfeng Nie, Lei He + 2 more
'Franz Saija'] The interactions between displacement cascades and three types of structures, dislocations, dislocation loops and grain boundaries, in BCC-Fe are investigated through molecular dynamics simulations. Wigner-Seitz analysis is used to calculate the number of point defects induced in order to illustrate the…
Yoshitaka Umeno, Emi Kawai, Atsushi Kubo, Hiroyuki Shima + 3 more
'Takashi Sumigawa' 'Fernando Gomes de Souza Junior' 'Alessandro Pirondi'] The reaction-diffusion equation approach, which solves differential equations of the development of density distributions of mobile and immobile dislocations under mutual interactions, is a method widely used to model the dislocation structure…
Changhao Li, Jingyi Yu, K. Jimmy Hsia, Daniel J. Cosgrove + 1 more
Plant cell growth depends on slow, irreversible creep of the fibrous cell wall stretched by turgor, yet the mechanics of creep—and how it differs from elasto-plastic deformation—remains uncertain^1–3^. Using multiscale modeling, we show how wall creep emerges from elementary sliding of cellulose microfibrils along…
Greg Huber, Michael Wilkinson
The sheet-like endoplasmic reticulum (ER) of eukaryotic cells has been found to be riddled with spiral dislocations, known as ‘Terasaki ramps’, in the vicinity of which the doubled bilayer membranes which make up ER sheets can be approximately modeled by helicoids. Here we analyze diffusion on a surface with locally…
Chuanlai Liu, Franz Roters, Dierk Raabe
Solid-state Li-ion batteries, utilizing Ni-rich oxide cathodes, hold promise for high-energy electrochemical storage. However, Li intercalation-induced dimensional changes can lead to crystal defect formation in these cathodes, and contact mechanics problems between cathode and solid electrolyte. Understanding the…
Authors not listed
Hydrogen embrittlement severely degrades mechanical properties of austenitic stainless steels (γ-SS), yet the bulk deformation microstructures responsible for this phenomenon have not been directly observed. While the internal microstructure is essential to define metal plasticity, deformation, and fracture, no…
Benjamin S. Hanson, Daniel J. Read
Many biophysical systems and proteins undergo mesoscopic conformational changes in order to perform their biological function. However, these conformational changes often result from a cascade of atomistic interactions within a much larger overall object. For simulations of such systems, the computational cost of…
Kairi Masuda
Recently, phase-field modelling has been expanded to the molecular scale. However, such atomistic phase-field simulation cannot treat diffusive motions of molecules so far. Here, we modify phase-field modelling of molecular dynamics to include rigid body motions by employing quaternions and smooth random functions.…
Authors not listed
We present DAISY, a web-based computational tool for the simulation of dynamic magnetic properties of single molecule magnets and supermagnetic nanoparticles. The tool is parametric and accepts relaxation parameters of different mechanisms, including Orbach, Raman, Quantum Tunneling of the Magnetization and the direct…
Nicolas Castel, François-Xavier Coudert
Mechanical properties of amorphous phases of metal-organic frameworks, such as MOF glasses, are difficult to determine experimentally. Moreover, computational characterization is limited by the level of theory chosen for the description of interatomic interactions and is often computationally expensive. In this work…
Khovesh A. Ramdin, Markus Hackl, Shishir P. S. Chundawat
The analysis of particles bound to a surface by flexible tethers can facilitate understanding of various biophysical phenomena (e.g., molecular dynamics of DNA-protein or protein-ligand binding interactions, DNA extensibility and polymer biophysics). Being able to model such systems theoretically can aid in…
Nicolas Castel, François-Xavier Coudert
Mechanical properties of amorphous phases of metal-organic frameworks (MOF), such as MOF glasses, are difficult to determine experimentally. Moreover, computational characterization is limited by the level of theory chosen for the description of interatomic interactions and is often computationally expensive. In this…
Mohammad Murshed, Donghui Wei, Ying Gu, Jin Wang
Although microtubules in plant cells have been extensively studied, the mechanisms that regulate the spatial organization of microtubules are poorly understood. We hypothesize that the interaction between microtubules and cytoplasmic flow plays an important role in the assembly and orientation of microtubules. To test…