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Materials
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Multiscale Simulation of Advanced Materials: Microstructure Evolution and Mechanical Analysis
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Multiscale Simulation of Advanced Materials: Microstructure Evolution and Mechanical Analysis

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: closed (20 February 2024) | Viewed by 2286

Special Issue Editors

Prof. Dr. Lin Zhang

E-Mail Website
Guest Editor
Department of Engineering Mechanics, Shandong University, Jinan 250061, China
Interests: nanoscale transport phenomena; thermal reflectance measurement; nondestructive evaluation
Special Issues, Collections and Topics in MDPI journals
Dr. Zhitong Bai

E-Mail Website
Guest Editor
Department of Mechanical Engineering, University of Michigan, Ann Arbor, MI 48105, USA
Interests: multiscale simulation; material defects; potential energy landscape; MD simulation; high-entropy alloys
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

It is well known that the macroscopic properties of materials can be significantly affected by the microstructure evolution, which can be induced by mechanical stresses, thermal loads, the bombardment of high-energy particles, and so on. This Special Issue aims to present the state-of-art progress in microstructure evolution and its connection with mechanical behavior and thermal properties. This Special Issue welcomes studies with multiscale simulation techniques such as atomic scale modeling, phase field modeling, finite element method, fast Fourier-transform simulation, data-driven simulation, and image-based modeling. We are open to various types of advanced materials, including but not limited to advanced structural materials with point, line, and planar defects, nuclear materials after irradiation, and composites of polymer blends. Finally, we would like to stress that this Special Issue is highly inclusive. All studies contributing to the predictive design of advanced structural materials through numerical modeling will be appreciated.  It is our pleasure to invite you to submit a manuscript within the aforementioned scope. Full papers, communications, and reviews are all welcome.

Prof. Dr. Lin Zhang
Dr. Zhitong Bai
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • microstructure evolution
  • multiscale simulation
  • data-driven simulation
  • image-based simulation
  • irradiation
  • grain boundary
  • interfacial structure
  • polymer blends
  • damage evolution

Published Papers (2 papers)

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Research

21 pages, 4916 KiB  
Article
NiTi2, a New Liquid Glass
by Robert F. Tournier and Michael I. Ojovan
Materials 2023, 16(20), 6681; https://doi.org/10.3390/ma16206681 - 13 Oct 2023
Cited by 3 | Viewed by 863
Abstract
Many endothermic liquid–liquid transitions, occurring at a temperature Tn+ above the melting temperature Tm, are related to previous exothermic transitions, occurring at a temperature Tx after glass formation below Tg, with or without attached crystallization and predicted [...] Read more.
Many endothermic liquid–liquid transitions, occurring at a temperature Tn+ above the melting temperature Tm, are related to previous exothermic transitions, occurring at a temperature Tx after glass formation below Tg, with or without attached crystallization and predicted by the nonclassical homogenous nucleation equation. A new thermodynamic phase composed of broken bonds (configurons), driven by percolation thresholds, varying from ~0.145 to Δε, is formed at Tx, with a constant enthalpy up to Tn+. The liquid fraction Δε is a liquid glass up to Tn+. The solid phase contains glass and crystals. Molecular dynamics simulations are used to induce, in NiTi2, a reversible first-order transition by varying the temperature between 300 and 1000 K under a pressure of 1000 GPa. Cooling to 300 K, without applied pressure, shows the liquid glass presence with Δε = 0.22335 as memory effect and Tn+ = 2120 K for Tm = 1257 K. Full article
(This article belongs to the Special Issue Multiscale Simulation of Advanced Materials: Microstructure Evolution and Mechanical Analysis)
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15 pages, 7612 KiB  
Article
Numerical Study of Step Drill Structure on Machining Damage in Drilling of CFRP/Ti Stacks
by Chen Chen, Qing Zhao, Aixu Wang, Jing Zhang, Qing Qu and Zhanli Shi
Materials 2023, 16(17), 6039; https://doi.org/10.3390/ma16176039 - 2 Sep 2023
Viewed by 1089
Abstract
The tool structure is an important factor affecting the damage of CFRP/Ti stacks machining. However, the impact of tool structure on the formation process of stacks hole damage cannot be fully revealed through experimental methods alone. In contrast, finite element simulation can effectively [...] Read more.
The tool structure is an important factor affecting the damage of CFRP/Ti stacks machining. However, the impact of tool structure on the formation process of stacks hole damage cannot be fully revealed through experimental methods alone. In contrast, finite element simulation can effectively overcome the limitations of experiments. In this study, a numerical simulation model is established to investigate the relationship between step drill structure and formation process of CFRP/Ti stacks hole damage. Based on this, the research discusses the effect of step drill structure on the burr height of Ti layer, delamination of CFRP, aperture deviation, defects in hole surface. The results show that when the stacking sequence is CFRP to Ti, the burr height of Ti at hole exit decreases first and then increases with the rising of the ratio of primary drill bit diameter to secondary drill bit diameter (kd). When kd is 0.6, the burr height of Ti at hole exit is the lower. As kd increasing from 0.4 to 1.0, delamination factor of CFRP increases by 2.57%, which are affected little by the step drill structure due to the support of Ti. Besides, the aperture size deviation decreases first then increases with the rising of kd, and the minimum aperture size deviation is 2.09 μm when kd is 0.6. In addition, as kd is 0.6, the hole wall defect is fewer. In conclusion, step drill with kd of 0.6 is suitable for drilling of CFRP/Ti stacks. Full article
(This article belongs to the Special Issue Multiscale Simulation of Advanced Materials: Microstructure Evolution and Mechanical Analysis)
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