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Metals
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Application of First Principle Calculation in Metallic Materials
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Application of First Principle Calculation in Metallic Materials

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 (31 March 2024) | Viewed by 6546

Special Issue Editors

Dr. Sha Liu

E-Mail Website
Guest Editor
IMDEA Materials Institute, C/Eric Kandel 2, 28906 Getafe, Spain
Interests: cluster; first principles; statistical mechanics; materials design; Al alloys; Mg alloys
Dr. Zhijie Wang

E-Mail Website
Guest Editor
College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004, China
Interests: microstructure; alloys; tensile test; materials processing; heat treatment; material characteristics

Special Issue Information

Dear Colleagues,

Compared with trial-and-error experiments, designing materials via the first-principles approach is highly desirable, as it saves significant time and money. The remarkable accuracy and sophistication of modern first-principles electronic structure methods are undoubtedly bringing us closer to this goal. While all materials properties are ultimately determined by chemistry and local atomic structure, many properties cannot be formulated as a direct prediction of the Schrödinger equation. Within the last few decades, a dramatic advancement has been achieved through the combination of first principles and statistical mechanics approaches that connect a crystal’s thermodynamic and kinetic properties to its thermal excitations, such as configurational, vibrational, and electronic excitations, achieving phenomenological description at experimentally relevant length scales and timescales at minimal cost time.

This Special Issue will present interdisciplinary work aimed at understanding the essentials of chemistry and the atomic scale and designing materials using phenomenological description.

Dr. Sha Liu
Dr. Zhijie Wang
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. Metals 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

  • first principles
  • statistical mechanics
  • multiscale
  • material design
  • multi-component alloys

Published Papers (6 papers)

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Research

16 pages, 6544 KiB  
Article
Influence of Ti Vacancy Defects on the Dissolution of O-Adsorbed Ti(0001) Surface: A First-Principles Study
by Xiaoting Wang, Dong Xie, Fengjuan Jing, Donglin Ma and Yongxiang Leng
Metals 2024, 14(5), 573; https://doi.org/10.3390/met14050573 - 13 May 2024
Viewed by 335
Abstract
To investigate the dissolution mechanism of Ti metal, ab initio calculations were conducted to observe the impact of Ti vacancy defects on the O-adsorbed Ti(0001) surface, focusing on the formation energies of Ti vacancy, geometric structures, and electronic structures. The surface structures subsequent [...] Read more.
To investigate the dissolution mechanism of Ti metal, ab initio calculations were conducted to observe the impact of Ti vacancy defects on the O-adsorbed Ti(0001) surface, focusing on the formation energies of Ti vacancy, geometric structures, and electronic structures. The surface structures subsequent to Ti dissolution were simulated by introducing a Ti cavity on both clean and O-adsorbed Ti(0001) surfaces. Our findings indicated that Ti vacancy formation energies and electrochemical dissolution potential on the O-adsorbed Ti(0001) surface surpassed those on the clean surface, and they increased with increasing O coverage. This suggested that O adsorption inhibited Ti dissolution and enhanced O atom interaction with the Ti surface as O coverage increased. Furthermore, at higher O coverage, Ti vacancies contributed to the strengthening of Ti-O bonds on the O-adsorbed Ti(0001) surface, indicating that Ti dissolution aided in stabilizing the Ti surface. The formation of Ti vacancies brought the atomic ratio of Ti to O on the Ti surface closer to that of TiO2, potentially explaining the increased stability of the structure with Ti vacancies. Full article
(This article belongs to the Special Issue Application of First Principle Calculation in Metallic Materials)
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13 pages, 367 KiB  
Article
A Comparison of Experimental and Ab Initio Structural Data on Fe under Extreme Conditions
by Anatoly B. Belonoshko and Grigory S. Smirnov
Metals 2023, 13(6), 1096; https://doi.org/10.3390/met13061096 - 9 Jun 2023
Cited by 3 | Viewed by 1273
Abstract
Iron is the major element of the Earth’s core and the cores of Earth-like exoplanets. The crystal structure of iron, the major component of the Earth’s solid inner core (IC), is unknown under the high pressures (P) (3.3–3.6 Mbar) and temperatures (T) (5000–7000 [...] Read more.
Iron is the major element of the Earth’s core and the cores of Earth-like exoplanets. The crystal structure of iron, the major component of the Earth’s solid inner core (IC), is unknown under the high pressures (P) (3.3–3.6 Mbar) and temperatures (T) (5000–7000 K) and conditions of the IC and exoplanetary cores. Experimental and theoretical data on the phase diagram of iron at these extreme PT conditions are contradictory. Though some of the large-scale ab initio molecular dynamics (AIMD) simulations point to the stability of the body-centered cubic (bcc) phase, the latest experimental data are often interpreted as evidence for the stability of the hexagonal close-packed (hcp) phase. Applying large-scale AIMD, we computed the properties of iron phases at the experimental pressures and temperatures reported in the experimental papers. The use of large-scale AIMD is critical since the use of small bcc computational cells (less than approximately 1000 atoms) leads to the collapse of the bcc structure. Large-scale AIMD allowed us to compare the measured and computed coordination numbers as well as the measured and computed structural factors. This comparison, in turn, allowed us to suggest that the computed density, coordination number, and structural factors of the bcc phase are in agreement with those observed in experiments, which were previously assigned either to the liquid or hcp phase. Full article
(This article belongs to the Special Issue Application of First Principle Calculation in Metallic Materials)
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15 pages, 5489 KiB  
Article
First-Principles Study of Structural Stability and Mechanical Properties of Ta–W–Hf Alloys
by Xudong Ran, Shuhai Huang, Shaolan Zhou, Wei Lei, Yang Wu and Qiang Chen
Metals 2023, 13(4), 655; https://doi.org/10.3390/met13040655 - 25 Mar 2023
Cited by 3 | Viewed by 1061
Abstract
In order to obtain the effect of W and Hf elements on the mechanical properties of Ta–W–Hf alloys, the structural, mechanical, and electronic properties of Ta–xW–6.25Hf (x = 6.25, 12.50, 18.75, 25.00, 31.25, 50.00) alloys were studied using first-principles calculation based on density [...] Read more.
In order to obtain the effect of W and Hf elements on the mechanical properties of Ta–W–Hf alloys, the structural, mechanical, and electronic properties of Ta–xW–6.25Hf (x = 6.25, 12.50, 18.75, 25.00, 31.25, 50.00) alloys were studied using first-principles calculation based on density functional theory, and the supercell method. The calculated formation enthalpy and elastic constants clarify that Ta–W–Hf alloys have structural and dynamical stability. The formation enthalpy and the cohesive energy decrease with the increase in W content, and the cohesive energy increases when Hf element is added to Ta–W alloy. In addition, bulk modulus (B), shear modulus (G), and Young’s modulus (E) for each of the Ta–xW alloys increase gradually with the increase in W concentration. The B, G, and E of Ta–xW–6.25Hf alloys is lower than that of Ta–xW alloy under the same W content conditions, suggesting that Hf alloying with higher Ta–W concentration becomes softer than the Ta–W alloy. Based on the mechanical characteristic, the B/G and Poisson’s ratio of Ta–W–Hf alloys are higher than those of Ta–W alloys with W content over 25%, the ductility of Ta–W–Hf alloys improves with the addition of Hf, and Hf can reduce the anisotropy of Ta–W–Hf alloys. Furthermore, the electronic density of states shows that alloying W and Hf improves the metallicity of Ta. The results in this work provide the underlying insights needed to guide the design of Ta–W–Hf alloys with excellent mechanical properties. Full article
(This article belongs to the Special Issue Application of First Principle Calculation in Metallic Materials)
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12 pages, 3172 KiB  
Article
First-Principles Study on the Effect of H, C, and N at the Interface on Austenite/Ferrite Homojunction
by Xinghua Zhu, Bowen Chen, Qingguo Feng, Lei Xiao, Xiaoyang Zhu, Zhiyong Huang, Jianguo He and Yi Xu
Metals 2023, 13(2), 317; https://doi.org/10.3390/met13020317 - 3 Feb 2023
Viewed by 1134
Abstract
The homojunction provides an effective way to extend the properties of stainless steel, but also leaves more weak points for small atoms to penetrate. In this study, the effects of hydrogen, carbon, and nitrogen atoms at the interface on the austenite/ferrite homojunction were [...] Read more.
The homojunction provides an effective way to extend the properties of stainless steel, but also leaves more weak points for small atoms to penetrate. In this study, the effects of hydrogen, carbon, and nitrogen atoms at the interface on the austenite/ferrite homojunction were investigated using first principles. This study found that low concentrations of carbon/nitrogen are favorable for the pairing of FCC with BCC compared to hydrogen, which can effectively improve the bonding energy and stability of homogeneous junctions. However, at high concentrations, the interfacial hydrogen can partially act as a mediator for interfacial bonding, which results in a slower decrease in bonding energy. On the contrary, nitrogen causes a sharp decrease in interfacial matching due to excessive strengthening of austenite, which reduces both the binding energy and the stability of the overall system. This study provides valid data and a unique perspective on the development of the austenite/ferrite homojunction. Full article
(This article belongs to the Special Issue Application of First Principle Calculation in Metallic Materials)
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14 pages, 4185 KiB  
Article
The Mechanical Properties, Structural Stability and Thermal Conductivities of Y, Sc Doped AuIn2 by First−Principles Calculations
by Deshuai Li, Jinkang Lu, Yonghua Duan, Huarong Qi, Mingjun Peng and Jie Yu
Metals 2022, 12(12), 2121; https://doi.org/10.3390/met12122121 - 9 Dec 2022
Cited by 3 | Viewed by 872
Abstract
In this paper, based on density functional theory, the structural stability and mechanical properties of AuIn2 doped with RE (RE = Y, Sc) were investigated. The bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio of the materials were calculated by Viogt−Reuss−Hill [...] Read more.
In this paper, based on density functional theory, the structural stability and mechanical properties of AuIn2 doped with RE (RE = Y, Sc) were investigated. The bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio of the materials were calculated by Viogt−Reuss−Hill approximation. The calculation results show that Sc−SAu (trace of Au substituted by Sc in AuIn2), Y−SAu and Y−SIn have stable structure, and Y−SAu has obvious effect on the toughness indexes of AuIn2 alloy. Furthermore, based on Clarke and Cahill modes, the lattice thermal conductivity of the intermetallic compound was calculated and shows the same tendency with the Debye temperature and fast heat transfer rate in the direction of [110]. Full article
(This article belongs to the Special Issue Application of First Principle Calculation in Metallic Materials)
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9 pages, 1762 KiB  
Communication
Phase Stability and Mechanical Properties Analysis of AlCoxCrFeNi HEAs Based on First Principles
by Fu Liang, Jin Du, Guosheng Su, Chonghai Xu, Chongyan Zhang and Xiangmin Kong
Metals 2022, 12(11), 1860; https://doi.org/10.3390/met12111860 - 31 Oct 2022
Cited by 5 | Viewed by 1222
Abstract
With the in-depth research on high-entropy alloys (HEAs), most of the current research uses experimental methods to verify the effects of the main elements of HEAs on the mechanical properties of the alloys. However, this is limited by the long experimental period and [...] Read more.
With the in-depth research on high-entropy alloys (HEAs), most of the current research uses experimental methods to verify the effects of the main elements of HEAs on the mechanical properties of the alloys. However, this is limited by the long experimental period and the influence of many external factors. The computer simulation method can not only effectively save costs and shorten the test cycle, but also help to discover new materials and broaden the field of materials. Therefore, in this paper, the physical properties (such as lattice constant, density and elastic constant) of AlCoxCrFeNi (x = 0, 0.25, 0.5, 0.75, 1) HEAs were calculated based on the first-principles calculation method and virtual crystal approximate modeling method. It is found that AlCoxCrFeNi HEAs have the best hardness and toughness properties, with a Co content of 0.5~0.7. The research results can provide theoretical guidance for the preparation of HEAs with optimal mechanical properties. Full article
(This article belongs to the Special Issue Application of First Principle Calculation in Metallic Materials)
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