Modelling and Experiments Investigation of Crystalline Materials

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (29 February 2024) | Viewed by 1067

Special Issue Editors


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Guest Editor
Center of Ultra-Precision Optoelectronic Instrumentation Engineering, Harbin Institute of Technology, Harbin 150001, China
Interests: crystalline materials; modeling; crystallography; crystal structure; computational methods; material properties

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Guest Editor
Key Lab of Ultra-Precision Intelligent Instrumentation, Ministry of Industry Information Technology, Harbin 150080, China
Interests: molecular dynamics; first-principles; defect; interface and surface; material testing; material analysis; material characterization; AFM; SEM; TEM

Special Issue Information

Dear Colleagues,

Crystalline materials have played a pivotal role in various scientific and technological advancements, and their study continues to be of great significance in materials science and engineering. The understanding of their structural properties, as well as the investigation of their behavior under different conditions, are crucial for the development of novel applications and the enhancement of existing technologies.

The Special Issue, entitled "Modelling and Experiments Investigation of Crystalline Materials", aims to gather cutting-edge research on the theoretical modelling and experimental investigation of crystalline materials, focusing on their properties, behavior, and applications across various disciplines. We cordially invite researchers from academia, industry, and research institutions to contribute their original research articles and review articles to this Special Issue. The scope of this issue includes, but is not limited to, the following areas: crystal structure determination and characterization techniques; computational modelling and simulation of crystalline materials; the mechanical properties and deformation behavior of crystals; the electronic, optical, and magnetic properties of crystalline materials; phase transitions and phase diagrams in crystalline materials; and the growth and synthesis of crystalline materials. We particularly encourage contributions that present interdisciplinary research, novel methodologies, and innovative experimental or theoretical approaches. The aim of this Special Issue is to provide a comprehensive platform for exchanging ideas and showcasing the latest advancements in the field of crystalline materials.

Prof. Dr. Jianwei Wu
Dr. Pengyue Zhao
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. Crystals is an international peer-reviewed open access monthly 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

  • crystalline materials
  • modelling
  • computational materials science
  • molecular dynamics
  • quantum mechanical calculation
  • material testing
  • material characterization
  • microscopy
  • thermal analysis

Published Papers (1 paper)

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Research

17 pages, 3469 KiB  
Article
Predicting Mechanical Properties of Boron Nitride Nanosheets Obtained from Molecular Dynamics Simulation: A Machine Learning Method
by Jiansheng Pan, Huan Liu, Wendong Zhu, Shunbo Wang, Xifeng Gao and Pengyue Zhao
Crystals 2024, 14(1), 52; https://doi.org/10.3390/cryst14010052 - 29 Dec 2023
Viewed by 806
Abstract
Obtaining the mechanical properties of boron nitride nanosheets (BNNSs) requires extensive computational atomistic simulations, so it is necessary to predict to reduce time costs. In this work, we obtained the ultimate tensile strength and Young’s modulus of the BNNS material through molecular dynamics [...] Read more.
Obtaining the mechanical properties of boron nitride nanosheets (BNNSs) requires extensive computational atomistic simulations, so it is necessary to predict to reduce time costs. In this work, we obtained the ultimate tensile strength and Young’s modulus of the BNNS material through molecular dynamics (MDs) simulations by taking into account factors, such as the BNNSs’ chirality, layer number, ambient temperature, and strain rate. Subsequently, employing comprehensive training and optimization of the MDs data, we developed multiple ML models to estimate the ultimate tensile strength and Young’s modulus. Among these models, the random forest model was chosen for its accurate prediction of the mechanical properties of the BNNSs, offering significant benefits for performance analysis and the engineering design of two-dimensional nanomaterials resembling BNNSs. Finally, based on the predicted results of the ML models, we propose a predictive model for the mechanical properties of the BNNSs, which serves as a valuable reference for future research endeavors. Full article
(This article belongs to the Special Issue Modelling and Experiments Investigation of Crystalline Materials)
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