Journal Browser

► Journal Browser

Special Issue Editor

Dr. Andrei L. Tchougreeff

E-Mail Website
Guest Editor

A.N. Frumkin Institute of Physical Chemistry & Electrochemistry, Russian Academy of Science; Institute of Inorganic Chemistry, Rheinisch-Westfalische Technische Hochschule Aachen, Aachen, Germany

Special Issue Information

Dear Colleagues,

The modeling and analysis of crystal structures reached its maturity in the 21st century, influencing the entire process of design, development, production, and research in the area of the creation of materials with required structures and properties. Specific topics have expanded greatly until the present day, and it is rare to find a study in the area of crystalline materials that is performed without modeling its structure and properties. The chemical and structural diversities of crystalline materials contribute to the diversity of the types of chemical bonding and variety of properties of crystals, which is the main reason for producing the current Special Issue.

The Special Issue on “Quantum and Molecular Mechanic Analysis of Crystalline Materials” is intended to provide an opportunity for interdisciplinary and international exchange, covering a broad description of a variety of methods for modeling the structures and properties of crystalline materials and of results obtained by these methods. Having both quantum and molecular mechanic methods for analysis on board allows scientists working in a wide range of disciplines to contribute to this cause.

The topics summarized under the keywords broadly cover examples of the large number of sub-topics in mind. The volume is especially open for any innovative methodical contributions involving new programmatic developments, allowing to include unusual types of bonding, as well as aspects of bonding analysis tools and nonstandard properties.

Additional information: There is a meeting organized by me which has a similar theme to this special issue:
V.A. Fock Meeting on Quantum and Computational Chemistry.
http://www.qcc.ru/fock/htdocs/meeting.en.php

Dr. Andrei L. Tchougreeff
Guest Editor

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

crystal structure
quantum mechanical modeling
molecular mechanical modeling
electronic structure methods
force fields
structure-properties relations

Published Papers (3 papers)

Download All Papers

Research

Jump to: Review

12 pages, 3085 KiB

Open AccessArticle

Magnetic Properties of Quasi-One-Dimensional Crystals Formed by Graphene Nanoclusters and Embedded Atoms of the Transition Metals

by Vladislav O. Cheranovskii, Viktor V. Slavin, Elena V. Ezerskaya, Andrei L. Tchougréeff and Richard Dronskowski

Crystals 2019, 9(5), 251; https://doi.org/10.3390/cryst9050251 - 15 May 2019

Cited by 12 | Viewed by 2552

Abstract

Using the density-matrix renormalization group method and quantum Monte Carlo simulation, we studied numerically the energy spectrum and thermodynamics of the quantum Heisenberg spin model for narrow graphene nanoribbons and their derivatives with periodically embedded heteroatoms. For several nanoribbon structures we found macroscopic ground state spin, gapless lowest excitation spectra and intermediate magnetization plateaus at low temperatures. We also studied the lowest energy states of frustrated systems formed by triangular graphitic clusters connected by bridged ions of transition metals. On the base of many-body perturbation theory and the exact diagonalization method, we showed the possibility of spin switching for this model due to the change the corresponding coupling parameters. Full article

(This article belongs to the Special Issue Quantum and Molecular Mechanic Analysis of Crystalline Materials)

► Show Figures

Graphical abstract

5 pages, 848 KiB

Open AccessArticle

Effect of Pressure on the Superconducting Properties of Tl₂Ba₂Ca₂Cu₃O_9-δ

by Anota O. Ijaduola, Rai Shipra and Athena S. Sefat

Crystals 2019, 9(1), 4; https://doi.org/10.3390/cryst9010004 - 21 Dec 2018

Cited by 2 | Viewed by 2046

Abstract

This study investigated the application of pressure on the superconducting properties of a thallium-based cuprate, namely Tl₂Ba₂Ca₂Cu₃O_9-δ (Tl-2223). The superconducting transition temperature (T_c) and the critical current density (J_c) were studied by applying ~1 GPa of pressure. This hydrostatic pressure was applied in a piston-cylinder-cell (PCC), using Pb as a manometer and Daphne 7373 oil as the pressure transmitting medium. For estimating the J_c, we used Bean’s critical state formula on the magnetic hysteresis curves at 10 K and 20 K. Both the T_c and J_c improved with pressure. The J_c values increased at both temperatures and the T_c value increased by 4 K with a pressure of 0.8 GPa. These results clearly indicate that pressure is another tool to control properties of quantum materials. Full article

(This article belongs to the Special Issue Quantum and Molecular Mechanic Analysis of Crystalline Materials)

► Show Figures

Graphical abstract

Review

Jump to: Research

27 pages, 17064 KiB

Open AccessReview

Review of Size Effects during Micropillar Compression Test: Experiments and Atomistic Simulations

by Sharif Shahbeyk, George Z. Voyiadjis, Vahid Habibi, Sarah Hashemi Astaneh and Mohammadreza Yaghoobi

Crystals 2019, 9(11), 591; https://doi.org/10.3390/cryst9110591 - 10 Nov 2019

Cited by 12 | Viewed by 5199

Abstract

The micropillar compression test is a novel experiment to study the mechanical properties of materials at small length scales of micro and nano. The results of the micropillar compression experiments show that the strength of the material depends on the pillar diameter, which is commonly termed as size effects. In the current work, first, the experimental observations and theoretical models of size effects during micropillar compression tests are reviewed in the case of crystalline metals. In the next step, the recent computer simulations using molecular dynamics are reviewed as a powerful tool to investigate the micropillar compression experiment and its governing mechanisms of size effects. Full article

(This article belongs to the Special Issue Quantum and Molecular Mechanic Analysis of Crystalline Materials)

► Show Figures