Microstructure-Informed Numerical Simulations to Predict the Performance of Materials

A special issue of Metals (ISSN 2075-4701). This special issue belongs to the section "Computation and Simulation on Metals".

Deadline for manuscript submissions: closed (30 December 2023) | Viewed by 1339

Special Issue Editors


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Guest Editor
School of Physics, Beihang University, Beijing 100191, China
Interests: numerical simulation of properties of materials
School of Physics and Optoelectronic Engineering, Nanjing University of Information Science and Technology, Nanjing 210044, China
Interests: metallic material; computational simulation; phase-field method; magnetic material

Special Issue Information

Dear Colleagues,

The microstructure plays a very important role in determining the performance of materials. The interplay between the performance and the microstructure is of great interest, since it offers the ability to tailor materials for desired properties. Numerical simulations as alternate effective tools for experiments are capable of bridging the microstructure at different spatial and temporal scales to the performance of materials, with the benefits of low-cost and efficiency. Formulations and algorithms developed in numerical simulations for physical problems and material processes provide the foundation for developing a powerful capability to analyze and predict the behaviors of materials. This Special Issue is, thus, aimed at presenting various numerical modeling techniques, including, but not limited to, the first-principle, molecular dynamics, Monte Carlo, cluster dynamics, dislocation dynamics, phase-field, finite element, and machine learning methods, for linking the microstructure at all scales to the properties of metallic materials, including, but not limited to, the fracture toughness, strength, hardness, brittleness, ductility, fatigue, thermal conductivity, thermal stability, corrosion resistance, electrical conductivity, magnetic coercivity, and magnetic hysteresis. Article types including original research and reviews are welcome.

Prof. Dr. Linyun Liang
Dr. Liwang Liu
Guest Editors

Manuscript Submission Information

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Keywords

  • numerical simulation
  • first-principle
  • molecular dynamics method
  • Monte Carlo method
  • cluster dynamics
  • dislocation dynamics
  • phase-field method
  • finite element method
  • properties of materials

Published Papers (1 paper)

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Research

12 pages, 4198 KiB  
Article
Segregation of Alkaline Earth Atoms Affects Prenucleation at L-Al/γ-Alumina Interfaces
by Changming Fang and Zhongyun Fan
Metals 2023, 13(4), 761; https://doi.org/10.3390/met13040761 - 14 Apr 2023
Viewed by 1110
Abstract
Segregation of foreign atoms on a solid substrate in a liquid metal modifies the geometry and chemistry of the substrate surface and, correspondingly, its potency to nucleate a solid metal. We here investigate the effects of the segregation of alkaline earth (AE) atoms, [...] Read more.
Segregation of foreign atoms on a solid substrate in a liquid metal modifies the geometry and chemistry of the substrate surface and, correspondingly, its potency to nucleate a solid metal. We here investigate the effects of the segregation of alkaline earth (AE) atoms, Mg, Sr, and Ba, at the interfaces between liquid Al and γ-Al2O3{1 1 1} substrates using an ab initio molecular dynamics method. This study reveals the high stability and localized nature of the segregated AE atoms at the oxide substrates. The segregation of the AE atoms induces reconstruction of the metal atoms terminating the oxide substrates, and causes atomic roughness of the substrate surfaces. The content of the induced atomic roughness relates to the ionic size of the AE atoms. Correspondingly, the potency of the oxide substrates is modified. This indicates the possibility of manipulating the substrate potency via segregation of selected impure atoms, which would help to control solidification processes. Full article
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