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This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…

Materials Science · Physics 2018-11-22 J. Segurado , R. A. Lebensohn , J. LLorca

Nanocrystalline metals contain a large fraction of high-energy grain boundaries, which may be considered as glassy phases. Consequently, with decreasing grain size, a crossover in the deformation behaviour of nanocrystals to that of…

Materials Science · Physics 2018-07-05 Tobias Brink , Karsten Albe

Many time-dependent deformation processes at elevated temperatures produce significant concurrent microstructure changes that can alter the mechanical properties in a profound manner. Such microstructure evolution is usually absent in…

Materials Science · Physics 2016-02-04 Pengyang Zhao , Thaddeus Song En Low , Yunzhi Wang , Stephen R. Niezgoda

Grain boundary networks and their evolution are strongly influenced by triple junctions. The defect nature of these line defects significantly affects the properties of the network, but they have not been fully characterized to date. Here,…

Materials Science · Physics 2026-02-05 Tobias Brink , Saba Saood , Peter Schweizer , Jörg Neugebauer , Gerhard Dehm

Grain boundaries in ultrafine grained (UFG) materials processed by severe plastic deformation (SPD) are often called "non-equilibrium" grain boundaries. Such boundaries are characterized by excess grain boundary energy, presence of long…

Materials Science · Physics 2012-03-30 Xavier Sauvage , Gerhard Wilde , Sergiy Divinski , Zenji Horita , Ruslan Valiev

The grain boundary (GB) energy has a profound influence on the grain growth and properties of polycrystalline metals. Here, we show that the energy of a GB, normalized by the bulk cohesive energy, can be described purely by four geometric…

Materials Science · Physics 2022-01-31 Weike Ye , Hui Zheng , Chi Chen , Shyue Ping Ong

A computational approach has been developed for the analysis of the properties of 3D dislocation substructures generated by the vector density continuum dislocation dynamics (CDD), within the framework of crystal plasticity. In the CDD…

Dust grains play a significant role in several astrophysical processes, including gas/dust dynamics, chemical reactions, and radiative transfer. Replenishment of small-grain populations is mainly governed by fragmentation during pair-wise…

Solar and Stellar Astrophysics · Physics 2024-08-27 Maxime Lombart , Charles-Edouard Bréhier , Mark Hutchison , Yueh-Ning Lee

We consider the energetic description of a visco-plastic evolution and derive an existence result. The energies are convex, but not necessarily quadratic. Our model is a strain gradient model in which the curl of the plastic strain…

Analysis of PDEs · Mathematics 2017-04-19 Matthias Röger , Ben Schweizer

We present a multiscale modelling framework that integrates density functional theory (DFT) with a phase-field model (PFM) to explore the intricate dynamics of grain growth in nanocrystalline {\alpha}-Fe single-phase alloy in the presence…

Materials Science · Physics 2024-06-13 Sandip Guin , Albert Linda , Yu-Chieh Lo , Somanth Bhowmick , Rajdip Mukherjee

Stressed dislocation pattern formation in crystal plasticity at finite deformation is demonstrated for the first time. Size effects are also demonstrated within the same mathematical model. The model involves two extra material parameters…

Materials Science · Physics 2018-12-04 Rajat Arora , Amit Acharya

Over the past decades, discrete dislocation dynamics simulations have been shown to reliably predict the evolution of dislocation microstructures for micrometer-sized metallic samples. Such simulations provide insight into the governing…

The plastic events occurring during the process of intergranular fracture in metals is still not well understood due to the complexity of grain boundary (GB) structures and their interactions with crack-tip dislocation plasticity. By…

Materials Science · Physics 2024-10-29 Kai Zhao , Yu Ding , Haiyang Yu , Jianying He , Zhiliang Zhang

The accumulation of helium bubbles at grain boundaries (GBs) critically degrades the mechanical integrity of structural materials in nuclear reactors. While GBs act as sinks for radiation-induced defects, their inherent structural…

Materials Science · Physics 2025-09-10 Yang Zhang , Peter Hatton , Blas P. Uberuaga , Jason R. Trelewicz

The sharp growth of the fracture toughness after brittle-ductile transition happens at grain sizes approximately equal to the plastic zone size. Here we analyze the influence of the grain boundary on the evolution of the ensemble of…

Materials Science · Physics 2025-07-22 K. M. Borysovska , N. M. Marchenko , Yu. Koval , Yu. N. Podrezov , S. A. Firstov

The nonequilibrium process in dislocation dynamics and its relaxation to the metastable transition profile is crucial for understanding the plastic deformation caused by line defects in materials. In this paper, we consider the full…

Analysis of PDEs · Mathematics 2022-01-07 Yuan Gao , Jean-Michel Roquejoffre

It is shown here that fracture after a brief plastic strain, typically of a few percents, is a necessary consequence of the polycrystalline nature of the materials. The polycrystal undergoing plastic deformation is modeled as a flowing…

Materials Science · Physics 2018-08-28 Miguel Lagos , César Retamal , Rodrigo Valle

Most technologically useful materials spanning multiple length scales are polycrystalline. Polycrystalline microstructures are composed of a myriad of small crystals or grains with different lattice orientations which are separated by…

Analysis of PDEs · Mathematics 2026-05-13 Batuhan Bayir , Yekaterina Epshteyn , William M Feldman

Grain boundaries affect properties of polycrystalline materials. The influence of a boundary is largely determined by its energy. Grain boundary energy is often portrayed as a function of macroscopic boundary parameters representing grain…

Materials Science · Physics 2025-01-07 Adam Morawiec

Crystal plasticity is mediated through dislocations, which form knotted configurations in a complex energy landscape. Once they disentangle and move, they may also be impeded by permanent obstacles with finite energy barriers or frustrating…

Materials Science · Physics 2018-01-17 Stefanos Papanikolaou , Yinan Cui , Nasr Ghoniem
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