Article
Physics, Multidisciplinary
Weining Tan, Shaolong Zheng, Yulu Zhou, Xiaoping Wei, Ligang Zhang, Xiaoma Tao, Yifang Ouyang
Summary: The structural, mechanical, lattice-dynamic, anisotropic, electronic, and thermal properties of M2SX (M=Sc, Y; X=B, C, N) were studied using density functional theory. The results show that all phases meet the criteria for thermodynamic, mechanical, and dynamic stability. Sc2SN exhibits the highest bulk modulus, shear modulus, and Young's modulus, indicating a brittle behavior. The elastic anisotropy of M2SX shows that Sc2SC is the most isotropic among the six phases. Sc2SC and Y2SC are identified as indirect-bandgap semiconductors, while the other phases exhibit metallic characteristics. The calculated data provide valuable guidance for future development and research on S-based MAX phases.
Article
Chemistry, Physical
Mateusz Petrus, Jaroslaw Wozniak, Tomasz Cygan, Wojciech Pawlak, Andrzej Olszyna
Summary: This article describes the manufacturing process of alumina composites with the addition of titanium aluminum carbide Ti3AlC2. The composites were obtained using powder metallurgy technique with three types of mills and consolidated through Spark Plasma Sintering method. The influence of the Ti3AlC2 addition on the microstructure and mechanical properties of the composites was analyzed, and the structure of the MAX phase after the sintering process was investigated.
Article
Materials Science, Multidisciplinary
Jemima P. Guedes, Sergio Azevedo, Juliana A. Goncalves, Susane Eterna Leite Medeiros, J. M. Pontes
Summary: We investigated the properties of fluorinated BxCyNz monolayers using first-principles DFT calculations. The fluorinated hybrid sheets, derived from BN and graphene monolayers, display strong fluorine adsorption and mechanical stability. AIMD simulations show their stability at high temperatures. The band structures reveal that the fluorinated hybrids are direct gap semiconductors with isotropic effective mass for both electrons and holes. The absorption spectra are influenced by the size of the nanodomain.
DIAMOND AND RELATED MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Weining Tan, Yushui Tian, Yulu Zhou, Xiaoping Wei, Ligang Zhang, Xiaoma Tao, Yifang Ouyang
Summary: Based on density functional theory, the structural, mechanical, and thermal properties of 27 S-based M2SX phases were systematically investigated. Calculations revealed 16 stable and 11 unstable phases, with several of them showing potential for applications.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
C. Y. Wu, X. L. Li, J. C. Han, H. R. Gong, S. F. Zhou
Summary: Combining first-principles calculations and Boltzmann transport theory, this study comparatively investigated the thermoelectric properties of square/octagon (s/o)-bismuth monolayer. The results show that s/o-bismuth monolayer exhibits better thermoelectric properties compared to beta-bismuth monolayer due to lower lattice thermal conductivity and weakened electron-phonon coupling. Phonon frequency and group velocity are found to play important roles in determining the lattice thermal conductivity of s/o-bismuth monolayer, while the Seebeck coefficient and figure of merit are higher than those of beta-bismuth monolayer.
Article
Materials Science, Ceramics
Yongqiang Tan, Yuanhua Xia, Zhen Teng, Chen Chen, Xiaosong Zhou, Haibin Zhang
Summary: A novel strategy was developed to fabricate compositionally complex MAX phases, yielding solid solutions with distinct properties. These complex MAX phase solid solutions exhibit typical layered structures and show improved mechanical properties, providing a new avenue for tailoring the properties of these materials.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2021)
Article
Multidisciplinary Sciences
E. Karaca, P. J. P. Byrne, P. J. Hasnip, M. I. J. Probert
Summary: A high-throughput computational method was used to predict 39 new superconductors in the Ti-based M(2)AX phases, and the best candidates were further studied using density functional theory. It was found that Ti2AlX (X: B, C and N) materials may have higher superconducting transition temperatures.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Jaroslaw Wozniak, Mateusz Petrus, Tomasz Cygan, Boguslawa Adamczyk-Cieslak, Dorota Moszczynska, Andrzej Roman Olszyna
Summary: The article presents the process of synthesizing Ti3SiC2 powder and investigates the influence of molar ratio and carbon forms on the phase composition of the powders. The synthesis was conducted using a spark plasma sintering (SPS) furnace. Additionally, composites reinforced with SiC particles were produced using the synthesized powders. The results showed that the carbon form had no effect on the purity of the powders, while annealing significantly affected their purity.
Article
Materials Science, Multidisciplinary
K. L. Sanchez-Sanchez, M. Romero, J. L. Rosas-Huerta, E. P. Arevalo-Lopez, M. L. Marquina, R. Escamilla
Summary: The crystal structure, elastic, and electronic properties of Nb2SnC1-xBx phases were investigated, showing that the substitution of carbon by boron atoms results in increased lattice parameters and unit cell volume. Additionally, as boron content increases, elastic constants (except C-12) and hardness tend to increase. The Nb2SnC1-xBx phases were found to be structurally stable, metallic, and exhibit ductile behavior according to various criteria.
MATERIALS TODAY COMMUNICATIONS
(2021)
Review
Crystallography
Sofiya Aydinyan
Summary: The MAX phases exhibit a unique combination of strength and ductility, which are characteristic features of both metals and ceramics. The preparation of pure MAX phases has been challenging due to the thermodynamic stability of intermetallic formation in ternary systems. This review highlights the power of self-propagating, high-temperature synthesis method, presents key findings of combustion synthesis optimization of MAX phases, and discusses the influence of combustion wave on their microstructure.
Article
Materials Science, Multidisciplinary
Mohammed Bendjemai, Ahmed Azzouz Rached, Mudasser Husain, Ali Bentouaf, Nasir Rahman, Vineet Tirth, Ali Algahtani, Abdulaziz H. Alghtani, Tawfiq Al-Mughanam
Summary: In this study, the structural, thermodynamic, electronic, and mechanical properties of V2ScSnC2 and Nb2ScSnC2 MAX-phase quaternary compounds were investigated using the FP-LAPW approach. It was found that Nb2ScSnC2 is more stable and has better mechanical properties compared to V2ScSnC2. These compounds with high melting points and Debye temperatures are suitable for harsh environments and have potential applications as thermal barrier coatings. This study provides new insights for experimental researchers.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Ceramics
Mubashar Ali, Zunaira Bibi, Muhammad Wasim Younis, Kashif Majeed, Muhammad Asif Iqbal
Summary: In this work, the phase stability, mechanical properties, and optoelectronic characteristics of Hf(2)AX (A=Al, Si and X=C, N) MAX phases were investigated using first-principles calculations. The results show that all studied compounds are structurally and dynamically stable. The Si-based MAX phases exhibit higher hardness compared to the Al-based compounds. The band structures indicate the metallic nature of the Hf(2)AX compounds, with strong hybridization of d-orbitals of Hf with p-orbitals of N and weaker hybridization with Al/Si p-orbitals.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Yatian Zhang, Zhen Tong, Alessandro Pecchia, ChiYung Yam, Traian Dumitrica, Thomas Frauenheim
Summary: The thermal transport characteristics of monolayer trigonal prismatic tantalum disulfide were investigated using first-principles calculations and the Boltzmann transport equation. It was found that four-phonon scattering and phonon-electron scattering significantly reduced the thermal conductivity. The study also revealed differences in the electronic thermal conductivity estimation and provided new insights into the physical mechanisms of thermal transport in metallic 2D systems.
Article
Chemistry, Multidisciplinary
M. A. Hadi, N. Kelaidis, S. H. Naqib, A. K. M. A. Islam, A. Chroneos, R. V. Vovk
Summary: A systematic density functional theory study was conducted on the new 211 MAX phase Nb2CuC and its precursor Nb2AlC, revealing that Nb2CuC has improved physical properties but lower structural stability compared to Nb2AlC. The study also showed that Nb2CuC may have potential applications as a thermal barrier coating material and even as a superconductor due to its unique electronic properties.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Chemistry, Physical
Wenqiang Hu, Zhenying Huang, Yuanbo Wang, Xue Li, Hongxiang Zhai, Yang Zhou, Liang Chen
Summary: The unique combination of metallic and ceramic-like properties in MAX phases has driven the development of MAX/metal matrix composites (MMCs) since the early '90s. These composites exhibit high strength and sufficient deformation capacity due to the unique deformation behavior of MAX. The in-situ MAX/MMC with MX derivatives show superior mechanical strengths and ductility, paving the way for advanced composite materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Aytac Erkisi, Bugra Yildiz, Xiaotian Wang, Mehmet Isik, Yusuf Ozcan, Gokhan Surucu
Summary: This study investigates the electronic and mechanical properties of silver-based chalcogenides with a simple cubic structure using Density Functional Theory. The materials exhibit ferromagnetic behavior, half-metallic characteristics, thermodynamic stability, and mechanical stability, making them suitable for various applications.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2021)
Article
Chemistry, Physical
Gamze Karanfil, Halime Coskun, Meric Karakis, Adem Sarilmaz, Aysenur Gencer, Gokhan Surucu, Abdalaziz Aljabour, Faruk Ozel
Summary: This study presents the synthesis, structural characterization, and electrocatalytic properties of three different Cu2Mo6S8 structures as alternative ORR electrocatalysts. The findings show that only bare Cu2Mo6S8 exhibits excellent ORR performance comparable to state-of-the-art catalysts. Density functional theory calculations provide detailed information on the structural and electronic properties of Cu2Mo6S8.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Materials Science, Multidisciplinary
Bugra Yildiz, Aytac Erkisi, Gokhan Surucu
Summary: In this study, the properties of YMnS2 compound were investigated using density functional theory. The compound was found to have a half-metallic nature and mechanical stability, making it suitable for technological applications.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Optics
Yasemin Gundogdu, Adem Sarilmaz, Aysenur Gencer, Faruk Ozel, Gokhan Surucu, Hamdi Sukur Kilic, Mustafa Ersoz
Summary: This study reports the synthesis and theoretical investigation of new materials CuNiCoS4, CuCo5S8, CuCo2S4 and their nonlinear optical properties. The electronic band gaps and nonlinear optical parameters were determined through experimental and theoretical calculations. The findings have significant implications for applications in photonics.
OPTICS AND LASER TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Tugce Sevinc Dag, Aysenur Gencer, Yasemin Ciftci, Gokhan Surucu
Summary: This study investigates the structural types, magnetic configurations, electronic band structures, as well as mechanical and dynamical properties of the EQH CoXCrAl compounds, revealing that the type-I FM configuration is the most stable configuration with metallic and semiconducting behaviors.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Review
Physics, Applied
Xiaotian Wang, Tie Yang, Zhenxiang Cheng, Gokhan Surucu, Jianhua Wang, Feng Zhou, Zeying Zhang, Gang Zhang
Summary: This review provides an overview of recent advances in topological nodal line phonons, including the identification of materials hosting these phonons, the discussion of their appearance reasons, and a review of experimental material realization. It offers new perspectives and insights into the study of topological nodal line phonons in solid materials.
APPLIED PHYSICS REVIEWS
(2022)
Article
Chemistry, Multidisciplinary
Gokhan Surucu, Aysenur Gencer, Ozge Surucu, Md. Ashraf Ali
Summary: The Li5AuP2 compound is studied in detail to investigate its unique chemical properties of gold. Pressure is applied to reveal its structural, mechanical, electronic, and dynamical properties. The thermal, electronic, and optical properties of the compound are obtained and analyzed. This study provides valuable information for future research on gold chemistry.
Article
Materials Science, Multidisciplinary
Dj. Hemidi, T. Seddik, T. Benmessabih, M. Batouche, W. Ouerghui, H. Ben Abdallah, G. Surucu, Sohail Ahmad
Summary: In this study, the band structure, charge carrier mobility, optical properties, and photocatalytic performance of platinum-based vacancy-ordered double perovskites Rb2PtX6 (X = Cl, Br, and I) were investigated. The materials exhibited semiconducting behavior, with different band gap values. Additionally, the materials showed high absorption intensities in the visible and ultraviolet regions, making them potential candidates for photocatalytic applications.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2023)
Article
Multidisciplinary Sciences
Tugce Sevinc Dag, Gokhan Surucu, Aysenur Gencer, Ozge Surucu, Faruk Ozel, Yasemin Ciftci
Summary: This study investigates the photocatalytic water splitting performance of NixW6Se8(x=1,2,3,4) Chevrel phases. Density Functional Theory (DFT) is used to study the electronic properties and stability of NiW6Se8 and Ni2W6Se8 compounds. It is found that NiW6Se8 is suitable for both reduction and oxidation reactions, while Ni2W6Se8 is only suitable for the reduction reaction. This study is the first attempt to study Chevrel phases in detail and identify a suitable compound for photocatalytic water splitting.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Engineering, Environmental
Talha Kuru, Adem Sarilmaz, Ilknur Aksoy Cekceoglu, Emre Aslan, Aysenur Gencer, Gokhan Surucu, Faruk Ozel, Imren Hatay Patir
Summary: This study investigates the structural, mechanical, dynamical, and electronic properties of Fe2Mo6Se8 and Cu2Mo6Se8 seleno-Chevrel phases. The seleno-Chevrel phases exhibit antibacterial and antibiofilm activities against Staphylococcus aureus and Escherichia coli under infrared and white light illumination. Fe2Mo6Se8 demonstrates higher photocatalytic hydrogen evolution rate compared to Cu2Mo6Se8.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Guangqian Ding, Tingting Sun, Gokhan Surucu, Ozge Surucu, Aysenur Gencer, Xiaotian Wang
Summary: This study reports the coexistence of open and closed nodal line phonons in two realistic solids and demonstrates the formation of a complex nodal structure in momentum space. Phononic surface states occur in the projected surfaces, benefiting experimental detection. The results are considered a breakthrough in demonstrating the coexistence of different nodal line states in phonons.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
