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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 November 2023) | Viewed by 4875

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Dr. Meng Wu

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Guest Editor

Department of Physics, University of California at Berkeley, 366 Physics North MC 7300, Berkeley, CA 94720-7300, USA
Interests: 2D materials; excited-state physics; many-body perturbation theory

Dr. Yalun Yu

E-Mail Website
Co-Guest Editor

Schrödinger, Inc., University of Maryland, College Park, MD, USA
Interests: force field; molecular dynamics; lipids

Special Issue Information

Dear Colleagues,

Nowadays, materials modeling with computational quantum mechanics has become an indispensable component in physics, chemistry and materials science research. Density function theory (DFT) is arguably the most popular and fruitful method for first-principles materials simulations. As the working horse of computational materials science, DFT often serves as a starting point for other first-principles methods, such as density functional perturbation theory, many-body perturbation theory, dynamical mean field theory, etc. With DFT, researchers are able to study a wide range of materials, from molecules to nanodevices to bulk crystals. A lot of physical and chemical properties can be simulated with varying computational cost, such as magnetism, defect formation, carrier dynamics, optical absorption, chemical reaction, etc. Thanks to the efforts of the computational materials community and DFT software developers, improved density functionals and advanced numerical techniques have been helping to increase the predictive power and widen the applicability of the DFT method. Moreover, the fast development of DFT-based methods and high-performance computing techniques has created great opportunities for high-throughput computing and the establishment of computational materials databases. The rise of machine learning over the past decade has also boosted the computational materials design, enhancing both the accuracy and speed for large-scale simulations.

This Special Issue is focused on computational materials design with DFT and DFT-based methods. This field is quickly evolving, and we aim to present the recent advances in computational materials research where exciting new materials and phenomena are investigated by DFT and/or DFT-based methods. We also welcome articles or reviews on high-throughput computing, materials database, as well as the application of machine learning in materials design. It is my pleasure to invite you to submit a manuscript for this Special Issue. Full papers, communications, and reviews are all welcome.

Dr. Meng Wu
Dr. Yalun Yu
Guest Editors

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Keywords

first-principles calculations
density functional theory
electronic structure
high-throughput computing
materials database
machine learning

Published Papers (3 papers)

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Research

16 pages, 4086 KiB

Open AccessArticle

Investigating the Influence of Impurity Defects on the Adsorption Behavior of Hydrated Sc³⁺ on the Kaolinite (001) Surface Using Density Functional Theory

by Kaiyu Wang, Zilong Zhao, Guoyuan Wu, Dengbang Jiang and Yaozhong Lan

Materials 2024, 17(3), 610; https://doi.org/10.3390/ma17030610 - 26 Jan 2024

Viewed by 370

Abstract

In natural kaolinite lattices,

{A l}^{3 +}

can potentially be substituted by cations such as

{M g}^{2 +}

{C a}^{2 +}

, and

{F e}^{3 +}

, thereby influencing its adsorption characteristics towards rare earth elements like [...] Read more.

In natural kaolinite lattices,

{A l}^{3 +}

can potentially be substituted by cations such as

{M g}^{2 +}

{C a}^{2 +}

, and

{F e}^{3 +}

, thereby influencing its adsorption characteristics towards rare earth elements like

{S c}^{3 +}

. Density functional theory (DFT) has emerged as a crucial tool in the study of adsorption phenomena, particularly for understanding the complex interactions of rare earth elements with clay minerals. This study employed DFT to investigate the impact of these three dopant elements on the adsorption of hydrated

{S c}^{3 +}

on the kaolinite (001) Al-OH surface. We discerned that the optimal adsorption configuration for hydrated

{S c}^{3 +}

{S c (H_{2} O)}_{8}^{3 +}

, with a preference for adsorption at the deprotonated O_u sites. Among the dopants, Mg doping exhibited superior stability with a binding energy of −4.311 eV and the most negative adsorption energy of −1104.16 kJ/mol. Both Mg and Ca doping enhanced the covalency of the Al-O bond, leading to a subtle shift in the overall density of states towards higher energies, thereby augmenting the reactivity of the O atoms. In contrast, Fe doping caused a pronounced shift in the density of states towards lower energies. Compared to the undoped kaolinite, Mg and Ca doping further diminished the adsorption energy of hydrated

{S c}^{3 +}

and increased its coordination number, while Fe doping elevated the adsorption energy. This study offers profound insights into understanding the role of dopant elements in the adsorption of hydrated

{S c}^{3 +}

on kaolinite. Full article

(This article belongs to the Special Issue Recent Advances in Density Functional Theory and Computational Materials Design)

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Figure 1

13 pages, 1029 KiB

Open AccessArticle

Study on Simulation and Experiment of Cu, C-Doped Ag/Ni Contact Materials

by Ying Zhang, Jingqin Wang, Yancai Zhu, Defeng Cui and Ningyi Lu

Materials 2022, 15(11), 4019; https://doi.org/10.3390/ma15114019 - 06 Jun 2022

Cited by 2 | Viewed by 1529

Abstract

Ag/Ni contact material with greenery and good performance is a cadmium-free silver-based contact material that has been vigorously developed in recent years. However, Ag/Ni contact material has poor welding resistance. Based on the first principles of density functional theory, the interface model of Cu, C-doped Ag/Ni was established. The work of separation and interfacial energy of interface models showed that doping can improve the interfacial bonding strength and interfacial stability, with C-doped Ag/Ni having the strongest stability and interfacial bonding strength. It can be seen from the population and density of state that covalent bonds exist between Ag and Ni atoms of the Ag/Ni phase interface at the electronic structure level. Finally, the doped Ag/Ni contact material was prepared by the powder metallurgy method. Through the arc energy and welding force in the electrical contact experiment, it was obtained that the welding resistance of C-doped Ag/Ni was better than Cu-doped Ag/Ni contact material, which verified the correctness of the simulation results. Overall, the present study provides a theoretical method for the screening of doping elements to improve the performance of Ag/Ni contact material. Full article

(This article belongs to the Special Issue Recent Advances in Density Functional Theory and Computational Materials Design)

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Figure 1

14 pages, 3950 KiB

Open AccessArticle

First-Principles Calculations to Investigate the Influence of Irradiation Defects on the Swelling Behavior of Fe-13Cr Alloys

by Yi-Yu Hu, Yao-Ping Xie, Lu Wu, Jian-Tao Qin, Rong-Jian Pan and Mei-Yi Yao

Materials 2022, 15(3), 1267; https://doi.org/10.3390/ma15031267 - 08 Feb 2022

Cited by 1 | Viewed by 1552

Abstract

Ferritic/martensitic (F/M) steels whose matrix is Fe-Cr are important candidate materials for fuel cladding of fast reactors, and they have excellent irradiation-swelling resistance. However, the mechanism of irradiation-swelling of F/M steels is still unclear. We use a first-principles method to reveal the influence of irradiation defects, i.e., Frenkel pair including atomic vacancy and self-interstitial atom, on the change of lattice volume of Fe-13Cr lattice. It is found that vacancy causes lattice contraction, while a self-interstitial atom causes lattice expansion. The overall effect of a Frenkel pair on the change of lattice volume is lattice expansion, leading to swelling of the alloy. Furthermore, the diffusion properties of point defects in Fe-13Cr are investigated. Based on the diffusion barriers of the vacancies and interstitial atoms, we find that the defects in Fe-13Cr drain out to surfaces/grain boundaries more efficiently than those in pure α-Fe do. Therefore, the faster diffusion of defects in Fe-13Cr is one of important factors for good swelling resistance of Fe-13Cr compared to pure α-Fe. Full article

(This article belongs to the Special Issue Recent Advances in Density Functional Theory and Computational Materials Design)

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Figure 1

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