Advances in First-Principles Calculations on 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 January 2022) | Viewed by 6133

Special Issue Editor


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Guest Editor
Institute of Applied Physics, University of Science and Technology Beijing, Beijing, China
Interests: structural models of solid solutions; high-entropy alloys; ab initio method and calculations on metals and alloys

Special Issue Information

Dear Colleagues,

Alloys, composed of several elements, form intermetallic compounds or solid solutions. Solid solutions are chemically disordered crystalline materials. The random distribution of elements results in the large degree of uncertainty and further induces a great fundamental challenge to conventional ab initio calculations. In short, one can’t use a simple structural model to simulate alloys. The supercell and effective medium methods were proposed to simulate successfully the chemical and magnetic disorder in alloys. Similar to the importance of XRD in experiments, ab initio calculations in theory have been become a powerful tool to investigate the intrinsic properties of metals and alloys.

The Special Issue includes, but is not limited to the following areas:

  • Ab initio based methods on metals and alloys
  • Intrinsic properties, such as electronic structure, elastic constants, elastic moduli, stacked fault energy, surface energy, interface energy, thermodynamic properties, phase transformation, etc.

Prof. Dr. Fuyang Tian
Guest Editor

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Keywords

  • elastic properties
  • magnetic properties
  • stacking faults energy
  • lattice distortion
  • phase transformation

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Published Papers (2 papers)

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Research

7 pages, 2192 KiB  
Article
Local Lattice Distortion in High-Entropy Carbide Ceramics
by Huijuan Ge, Chengfeng Cui, Hongquan Song and Fuyang Tian
Metals 2021, 11(9), 1399; https://doi.org/10.3390/met11091399 - 3 Sep 2021
Cited by 6 | Viewed by 3093
Abstract
Using the ab initio calculations, we study the lattice distortion of HfNbTaTiVC5, HfNbTaTiZrC5 and MoNbTaTiVC5 high-entropy carbide (HEC) ceramics. Results indicate that the Bader atomic radius and charge transfer in HECs is very close to those from binary carbide. [...] Read more.
Using the ab initio calculations, we study the lattice distortion of HfNbTaTiVC5, HfNbTaTiZrC5 and MoNbTaTiVC5 high-entropy carbide (HEC) ceramics. Results indicate that the Bader atomic radius and charge transfer in HECs is very close to those from binary carbide. The degree of lattice distortion strongly depends on the alloying element. The Bader atomic radius can excellently describe the lattice distortion in HEC. Further, the corresponding atomic radius and formation enthalpy of binary carbides may be indicators to predict the single-phase HECs. Full article
(This article belongs to the Special Issue Advances in First-Principles Calculations on Metallic Materials)
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11 pages, 9285 KiB  
Article
Theoretical Study on Thermoelectric Properties and Doping Regulation of Mg3X2 (X = As, Sb, Bi)
by Xiaofang Wang, Yong Lu, Ziyu Hu and Xiaohong Shao
Metals 2021, 11(6), 971; https://doi.org/10.3390/met11060971 - 17 Jun 2021
Cited by 6 | Viewed by 2508
Abstract
For searching both high-performances and better fits for near-room temperature thermoelectric materials, we here carried out a theoretical study on thermoelectric properties and doping regulation of Mg3X2 (X = As, Sb, Bi) by the combined method of first principle calculations [...] Read more.
For searching both high-performances and better fits for near-room temperature thermoelectric materials, we here carried out a theoretical study on thermoelectric properties and doping regulation of Mg3X2 (X = As, Sb, Bi) by the combined method of first principle calculations and semi-classical Boltzmann theory. The thermoelectric properties of n-type Mg3As2, Mg3Sb2, and Mg3Bi2 were studied, and it was found that the dimensionless figures of merit, zT, are 2.58, 1.38, 0.34, and the p-type ones are 1.39, 0.64, 0.32, respectively. Furthermore, we calculated the lattice thermal conductivity of doped structures and screened out the structures with a relatively low formation energy to study the phonon dispersion and thermal conductivity in Mg3X2 (X = As, Sb, Bi). Finally, high thermoelectric zT and ultralow thermal conductivity of these doped structures was discussed. Full article
(This article belongs to the Special Issue Advances in First-Principles Calculations on Metallic Materials)
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