相关论文: Characterizing Solute Segregation and Grain Bounda…
Radiation-induced segregation (RIS) poses a significant challenge for ferritic Fe-Cr alloys under irradiation, as it can compromise mechanical integrity and increase susceptibility to intergranular corrosion. Yet, the mechanisms governing…
The dynamical mechanisms underlying the grain evolution and growth are of fundamental importance in controlling the structural properties of large-scale polycrystalline materials, but the effects of lattice ordering and distinct atomic…
The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale…
We present a phase field model of solidification which includes the effects of the crystalline orientation in the solid phase. This model describes grain boundaries as well as solid-liquid boundaries within a unified framework. With an…
The structure and chemistry of grain boundaries (GBs) are crucial in determining polycrystalline materials' properties. Faceting and solute segregation to minimize the GB energy is a commonly observed phenomenon. In this paper, a deposition…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
Grain growth competition during directional solidification of a polycrystal with hexagonal (hcp) symmetry (Mg-1wt%Gd alloy) is studied by phase-field modeling, exploring the effect of the temperature gradient G on the resulting grain…
Elements with low thermal neutron absorption cross-sections are ideal for enhancing structural materials in nuclear systems. In this study, We systematically investigate the segregation and co-segregation behaviors of eleven elements at the…
Grain boundary (GB) segregation models are derived for multi-principal element and high-entropy alloys (MPEAs and HEAs). Differing from classical models where one component is taken as solvent and others are considered solutes, these models…
We study the phenomenon of grain-boundary premelting for temperatures below the melting point in the phase-field crystal model of a pure material with hexagonal ordering in two dimensions. We investigate the structures of symmetric tilt…
The slip behavior of dislocations and grain boundaries critically governs recrystallization and plastic deformation in Mg alloys and can be strongly influenced by solutes. However, the quantitative effects of solute distribution on defect…
The Fe-based superconductors (FBS) are an important new class of superconducting materials. As with any new superconductor with a high transition temperature and upper critical field, there is a need to establish what their applications…
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with…
Plastic deformation in polycrystals is governed by the interplay between intra-granular slip and grain boundary-mediated plasticity. However, while the role played by bulk dislocations is relatively well-understood, the contribution of…
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that…
Addition of solutes is commonly used to stabilize nanocrystalline materials against grain growth. However, segregating at grain boundaries, these solutes also affect the process of dislocation nucleation from grain boundaries under applied…
We introduce an accurate, self-contained and automatic atom based numerical algorithm to characterize grain distributions in two dimensional Phase Field Crystal simulations. Four input parameters must be set by the user and their effect is…
We study the dynamics and morphology of grain growth with anisotropic energy and mobility of grain boundaries using a generalized phase field model. In contrast to previous studies, both inclination and misorientation of the boundaries are…
Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circuit") atomic transport along GBs has been known for decades,…
In this study, we address damage initiation and micro-crack formation in ductile failure of polycrystalline metals. We show how our recently published thermodynamic framework for ductile phase-field fracture of single crystals can be…