Applications of First-Principles or Reliable Force Field Methods to Determine Microstructures or Phases of Metals and Alloys
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 November 2021) | Viewed by 3406
Special Issue Editors
Interests: condensed matter theory; statistical mechanics; computational physics; nanometer-scale science; macromolecular physics; electronic structure theory
Special Issue Information
Dear Colleagues,
The number of possible phases of alloys is exponentially enormous when only considering the combination of composition ratios, and a variety of different microstructures appear depending on the manufacturing process. Therefore, it would be quite inefficient to attempt to investigate everything based only on experimental approaches. The use of computer simulation techniques such as phase field (PF) models, large-scale molecular dynamics (MD), and Monte Carlo (MC) simulations as well as quantum mechanical DFT or other first-principles calculations may greatly assist the experimental investigations. However, a problem of PF models is that they have no predictive ability if their parameters were determined experimentally. The reliability of MD and MC simulations strongly depends on the force field to be used. In these situations, there is a strong demand for the development and application of reliable multiscale or nanoscale simulation methods based on first principles. Besides the direct use of first-principles calculations, one idea would be to combine PF modeling or some other modeling techniques, including MD and MC, with a first-principles method or a highly reliable force field. There are, of course, many other possible avenues toward reliable, possibly non-parameter, simulations. We enthusiastically welcome all such challenging works to be submitted to this Special Issue. Our aim is to cover the recent progress and new developments regarding all aspects of reliable multiscale or nanoscale simulations in investigating the microstructures and phases of metals and alloys. Full papers, communications, and reviews are all welcome.
Prof. Dr. Kaoru Ohno
Dr. Ryoji Sahara
Guest Editors
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Keywords
- predictability
- alloys
- phase diagram
- microstructure
- first principles
- phase field modeling
- molecular dynamics
- Monte Carlo
- multiscale simulation
- computational materials science
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