Incorporating density jumps and species-conserving dynamics in XPFC binary alloys

Characterizing Solute Segregation and Grain Boundary Energy in a Binary Alloy Phase Field Crystal Model

This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on diffusional time scales. Grain boundaries are simulated using two binary alloy PFC models --- the original binary model by Elder et al (2007) and the XPFC model by Greenwood et al (2011). In both cases, grain boundary energy versus misorientation data is shown to be well described by Read-Shockley theory. The Gibbs Adsorption Theorem is then used to derive a se…

Complex order-parameter phase-field models derived from structural phase-field-crystal models

The phase-field-crystal (PFC) modeling paradigm is rapidly emerging as the model of choice when investigating materials phenomena with atomistic scale effects over diffusive time scales. Recent variants of the PFC model, so-called structural PFC (XPFC) models introduced by Greenwood et al., have further increased the capability of the method by allowing for easy access to various structural transformations in pure materials [Phys. Rev. Lett. 105, 045702 (2010)] and binary alloys [Phys. Rev. B. 84, 064104, (2011)]. We present an amplitude expansion of these XPFC models, leading to a mesoscale c…

铁磁双亚晶格体系中交换与自旋守恒散射过程的相互作用

Interplay of exchange and spin-conserving scattering processes in a ferromagnetic two-sublattice system

本文研究反铁磁耦合双亚晶格体系中交换与自旋守恒散射的相互作用，采用巡游-局域电子耦合模型，数值分析热致超快磁化动力学，明确自旋守恒散射对超短时间尺度交换驱动自旋动力学的影响。

Simple concentration-dependent pair interaction model for large-scale simulations of Fe-Cr alloys

This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles calculations and the experimental critical temperature we build a new energetic rigid lattice model based on pair interactions with concentration and temperature dependence. Density functional theory calculations in both norm-conserving and projector augmented-wave approaches have been performed. A thorough comparison of these two different ab initio techni…

增材制造Ti-6Al-4V合金中的马氏体分解动力学：原位表征与相场建模

Martensite decomposition kinetics in additively manufactured Ti-6Al-4V alloy: in-situ characterisation and phase-field modelling

针对增材制造Ti-6Al-4V合金的非平衡α'马氏体组织性能缺陷，结合原位表征实验与高效相场模拟，揭示了其马氏体分解的动力学规律与组织演化特征。