Article
Chemistry, Multidisciplinary
Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui, Gabriel Merino
Summary: A new class of beryllium-boron clusters called beryllo-borospherenes are theoretically described in this paper. The addition of beryllium to the B-12 motif leads to significant structural modifications. Beryllium atoms form strong bonds with boron clusters through strong electrostatic and covalent interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Z. Jing-Ting, H. Yibole, B. Narsu, Z. Q. Ou, O. Haschuluu, O. Tegus, F. Guillou
Summary: This study systematically investigates the crystal structure and magnetic properties of Sc1-xNbxFe2 intermetallics, revealing a hexagonal/cubic dimorphism and the variation of ferromagnetic properties with Nb content.
Article
Materials Science, Multidisciplinary
Nikola Koutna, Alexander Brenner, David Holec, Paul H. Mayrhofer
Summary: The study employs high-throughput density functional theory calculations to develop design guidelines for nanolaminates combining cubic transition metal nitride and/or carbide ceramics, identifying several top candidates for novel superlattice films. Key factors promoting interface-induced enhancement of hardness and/or fracture toughness include lattice parameter and shear modulus mismatch of the layer components.
Article
Materials Science, Multidisciplinary
Yashi Jain, Shaikh Sameer Muneersab, Deepika Shrivastava, Rajnish Kurchania
Summary: First principles calculations were performed to study the properties of novel quaternary Heusler compounds LiMgAgZ (Z = Al, Ga) using density functional theory (DFT) for the first time. The results show that LiMgAgZ compounds have metallic behavior, mechanical stability, and thermoelectric responses. This study aims to inspire researchers to synthesize and explore the potential of these compounds in modern thermoelectric device development.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Liting Shi, Jidong Kang, Cheng Qian, Jie Liang, Babak Shalchi-Amirkhiz, Amberlee S. Haselhuhn, Blair E. Carlson
Summary: A comparative study of resistance spot welded joints between 1.2 mm AA6022 and 2.0 mm high strength low alloy steel as well as 1.2 mm AA6022 and 2.0 mm low carbon steel revealed that the Fe2Al5 structure and properties at the Al-steel interface play a crucial role in determining the mechanical performance of the joint. Additionally, the different stack-ups resulted in variations in IMC strength and load capacity.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
Gabriel L. Murphy, Zhaoming Zhang, Helen E. Maynard-Casely, Joshua Stackhouse, Piotr M. Kowalski, Thomas Vogt, Evgeny Alekseev, Brendan J. Kennedy
Summary: A combined experimental and theoretical investigation was conducted to study the compressibility of two SrUO4-x polymorphs (alpha and fi) under hydrostatic conditions. The study explains the contrasting chemical and mechanical behaviors of these polymorphs by differences in oxygen defect formation chemistry. The experimental data and ab initio calculations revealed that the expansion of the uranyl bonds in alpha-SrUO4 and fi-SrUO4 under hydrostatic pressures is due to the reduction of uranium formal oxidation state and the formation of oxygen vacancies. The difference in preferred lattice sites for oxygen defect formation leads to the significant difference in apparent bulk moduli between the two polymorphs.
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Materials Science, Multidisciplinary
Nicholas O. Ongwen, Daoud Chanbi, Erick Ogam, Henry O. Otunga, Andrew O. Oduor, Z. E. A. Fellah
Summary: The study focused on aluminium-rich Ti-Al binary alloys with TiAl and TiAl2 lamellar microstructures, both showing tetragonal crystals and ductility. A modified method for stress-strain calculation of elastic constants was used, along with creating Ti supercells doped with aluminium atoms. The values of elastic moduli were verified by ab initio calculation, confirming the ductile nature of the alloys.
Article
Materials Science, Multidisciplinary
Tijo Vazhappilly, Arup Kumar Pathak
Summary: This study investigates the effect of Ce atom substitution in UO2 on its thermophysical properties using density functional theory. The results show that the Ce substitution levels and the oxidation state of Ce/U atoms strongly influence the band structure and specific heat capacity of the UO2 lattice. These findings provide important insights into the fuel properties of UO2 under reactor conditions.
JOURNAL OF NUCLEAR MATERIALS
(2024)
Article
Physics, Applied
Shukai Yao, Babak Anasori, Alejandro Strachan
Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Guohai Deng, Sudip Pan, Jiaye Jin, Guanjun Wang, Lili Zhao, Mingfei Zhou, Gernot Frenking
Summary: Two structural isomers containing five second-row element atoms with 24 valence electrons were generated and identified through matrix-isolation IR spectroscopy and quantum chemical calculations. The OCBNO complex rearranges to the more stable OBNCO isomer upon UV excitation, with bonding analysis indicating interactions between a triplet-state boron cation and CO/NO- ligands.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Physics, Condensed Matter
A. N. Filanovich, A. V. Lukoyanov, A. A. Povznera
Summary: Double half Heusler alloys are promising materials for thermoelectric power converters. In this study, the lattice thermal conductivity of 118 such alloys was predicted using machine learning, and five compositions with the lowest thermal conductivity were identified. The electronic and elastic properties of these alloys were then studied, and it was found that three of them have a small band gap width, indicating excellent electronic thermoelectric properties. Additionally, the analysis of the elastic characteristics showed that these alloys are ductile and have low anisotropy of the elastic properties.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Xun-Jian Hu, Yi Yang, Chunju Hou, Tong-Xiang Liang
Summary: Perovskite oxides are versatile materials with rich properties, and recent research has shown that freestanding two-dimensional structures down to the monolayer limit can be prepared. The study reveals that 2D perovskite oxides exhibit abnormal band-gap trends, with a gap value lower than the bulk limit, indicating the presence of an unusual quantum size effect. The electronic properties of 2D perovskite oxides evolve with dimension change, with termination-dependent thermodynamic stability and band splitting contributing to the abnormal trends.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Xiao-Tao Chen, Huang-Hui Jiang, Chao-Ren Xu, Tou-Wen Fan, Bi-Yu Tang
Summary: This study investigates the mechanical properties of high-entropy ceramics with multi-cationic and -anionic structures and discusses the influence of adding aluminum in the anion sublattice. It is found that adding aluminum in the anion sublattice can transition the material from brittleness to ductility, but at the expense of strength and hardness. The presence of aluminum also increases the anisotropy of the material.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Chemistry, Physical
M. H. Abbasi, R. Tavakoli, S. G. Shabestari
Summary: The correlation between atomic-scale structure and glass-forming ability of ternary bulk metallic glasses was investigated using molecular dynamics simulation. It was found that the potential energy of the icosahedra reflects the geometric ordering, while the virial stress energy density reveals the chemical ordering. Based on this discovery, a new prediction criterion for glass-forming ability was proposed and validated using experimental data.
Article
Chemistry, Physical
Haimin Zhai, Shuai Cui, Sheng Li, Dongqing He, Bo Cheng, Xinjian Zhang, Wensheng Li, Zhornik Viktor, Uladzimir Seniuts
Summary: Laser shock peening (LSP) treatment significantly affects the phase structure and properties of titanium-based BMG materials, promoting rejuvenation and introducing heterogeneity. This leads to improved plasticity and resistance to crack propagation. LSP-1 specimen exhibits higher hardness and plasticity, reducing fatigue peeling wear caused by brittleness. However, excessive LSP results in increased susceptibility to pitting and significantly reduces tribocorrosion resistance.
Article
Chemistry, Physical
Olga A. Blatova, Maria A. Solodovnikova, Ekaterina M. Egorova, Vladislav A. Blatov
Summary: This study applied a universal geometrical-topological approach to analyze the crystal structures of intermetallic compounds deposited in the Inorganic Crystal Structure Database. By exploring the local atomic configurations, they identified different types of coordination polyhedra and proposed criteria for determining geometric instability. This research provides useful indicators for checking crystallographic information and validating structural models.
Article
Chemistry, Physical
Jose M. Torralba, Diego Iriarte, Damien Tourret, Alberto Meza
Summary: The amount of globally recycled e-waste is less than 20% of the total produced. One of the causes for this low recycling rate is the complex and expensive selective sorting of metals. However, recent research has shown that high entropy alloys (HEAs) can be made from complex alloy mixtures, reducing the dependence on pure critical metals. It has been demonstrated that e-waste can be used to produce competitive HEAs.
Article
Chemistry, Physical
M. Y. He, Y. F. Shen, N. Jia, W. Y. Xue, J. P. Li
Summary: This study successfully improved the mechanical properties of high-entropy alloys (HEAs) through phase decomposition modulation, achieving strengthening of low-cost CuFeMnNi HEAs. The annealed HEAs exhibited excellent mechanical properties, with significantly increased yield strength and maintained satisfactory elongation.
Article
Chemistry, Physical
D. V. Louzguine-Luzgin, F. R. Pratama
Summary: In this study, the growth rate of a crystalline phase in the Al-Fe-Mn-Si metallic glass was measured in real time using transmission electron microscopy. The effective diffusion coefficient related to the slowest diffusing element (Mn) was estimated. The results showed that the growth rate of the crystalline phase was significantly faster compared to pure Al and AlFe compound.
Article
Chemistry, Physical
Zhenhua Han, Yubo Tian, Jun Yang, Jianzhao Li, Jinyang Zhang, Gang Liu, Ran Wei, Guojun Zhang
Summary: In this study, a novel medium-entropy alloy (MEA) (Fe65Ni15Cr10Co10)92Ti5Al3 with a dual heterogeneous structure was developed by adding Ti and Al to a previously reported Fe65Ni15Co10Cr10 MEA. The MEA exhibited ultra-high ultimate tensile strength and work hardening extent at room temperature. The addition of Ti and Al induced precipitation and resulted in a continuous FCC -> BCC martensitic transformation and a transformation-induced plasticity effect. The excellent mechanical properties of the alloy were attributed to the synergistic effects of hetero-deformation induced strengthening, precipitation strengthening, and TRIP.
Article
Chemistry, Physical
S. Y. Liang, L. T. Zhang, B. Wang, Y. J. Wang, E. Pineda, J. C. Qiao
Summary: This study focuses on the influence of the thermomechanical protocol on the aging or rejuvenation of glass by decoupling the thermal and mechanical processes. The results show that Labased metallic glass exhibits material hypomnesia, with a clearer rejuvenation trend observed after imposing increasing amplitude strain oscillations. There is a threshold value of the oscillation amplitude that separates the effects of the protocol into acceleration of aging or rejuvenation. This study reveals the correlation between the thermomechanical properties of metallic glass and the previous application of strain oscillations of various amplitudes, providing an effective tool for regulating the structural state of metallic glasses through a simple-operated method.
Article
Chemistry, Physical
Chihui Liu, Hua Zhang, Qing Wang, Panzhi Wang, Jiadian Yang, Fanchao Meng, Xin Zhou, Lilong Zhu, Shangzhou Zhang, Liang Jiang
Summary: Thermal deformation behavior and microstructure evolution of GH141 alloy were efficiently studied using high-throughput double-cone gradient compression. Different compression temperatures resulted in a wide gradient equivalent strain distribution and gradient microstructure. The dynamic recrystallization mechanism shifted towards discontinuous dynamic recrystallization with increasing compression temperature.
Article
Chemistry, Physical
D. Dubaux, J. Zollinger, M. -C. de Weerd, J. Ghanbaja, S. Mathieu, S. Migot, P. Boulet, S. Sturm, V. Fournee, M. Sicot, J. Ledieu
Summary: We report the formation of large and highly twinned dendrites of the Al13Fe4 approximant phase embedded in an fcc Al-rich matrix. Using a rapid cooling technique, the approximant appears as a 10-fold dendrite. The grain distributions within the arm are complex and a single dendrite arm can contain up to four different orientations. Three types of twins, namely {100}, {001} and {201} twins, have been identified. A growth mechanism involving heteroepitaxial growth from a decagonal Al-Fe quasicrystalline seed is proposed to explain the formation of these specific 10-fold motifs.
Article
Chemistry, Physical
Ming Yang, Yibo Zhang, Jie Dong, Yan Huang, Zhichao Lu, Liang Wang, Xuerui Wei, Zhengdong Fu, Jinkui Zhao, Wenli Song, Wei Li, Yuntao Liu, Dong Ma
Summary: A multi-element microalloying strategy has been used to improve the microstructure and mechanical properties of CuZr-based bulk metallic glass composites. Microalloying effectively refines the CuZr phase and results in finely dispersed B2 crystallites embedded in the BMG matrix, leading to the formation of centimeter-sized BMGCs with good mechanical properties.
Article
Chemistry, Physical
Xuejie Zhu, Xuexi Zhang, Mingfang Qian, Ziyi Wang, Aibin Li, Zongning Chen, Muhammad Imran, Lin Geng
Summary: The homogeneous superelastic behavior in shape memory alloys (SMAs) is crucial for their functional and structural fatigue properties, as well as their stable elastocaloric effect (eCE). In this study, a Ti-22Nb-4Zr-2Ta plate was prepared with a strong recrystallized texture, resulting in a completely recoverable superelastic strain and narrow hysteresis. The observation of strain and temperature evolution revealed the importance of diffuse transformation and favorable texture in achieving mesoscopically homogeneous transformation and related elastocaloric effect.
Article
Chemistry, Physical
Mohammad Navazani, Sitarama Raju Kada, Daniel Fabijanic, Matthew Barnett
Summary: This study investigates the effect of Cu and Al addition on an alloy containing multiple principal elements. The results show that adding small amounts of Cu can improve the alloy's ductility and the hardness of the FCC phase can be predicted using a hybrid model. Unlike previous studies, the corrosion resistance of the alloy is not affected by Cu addition, indicating its potential for further development into a fine-grained stainless steel alloy.
Article
Chemistry, Physical
Fatemeh Azizian, Homam Naffakh-Moosavy, Fatemeh Bagheri
Summary: Novel biodegradable Zn-xCu-0.8Mn-0.4Ag alloys were prepared in this study, and the effects of Cu addition and hot extrusion process on microstructure, mechanical properties, and cytotoxicity of the alloys were investigated. The results showed that adding copper and performing a hot extrusion process can significantly improve the mechanical properties of the alloys, making them potential candidates for cardiovascular stents.
Article
Chemistry, Physical
Ivan A. Ditenberg, Denis A. Osipov, Ivan Smirnov, Konstantin V. Grinyaev
Summary: This study investigates the effect of high-temperature annealing on the structural-phase state and microhardness of Ni3Al samples obtained by spark plasma sintering after high-energy ball milling. The results show that certain annealing temperatures promote grain growth and high-density nucleation, leading to the formation of a fine-grained structural state. The study also analyzes the influence of annealing temperature on the strengthening mechanisms.
