Article
Chemistry, Multidisciplinary
Ruijin Sun, Jun Deng, Yuxin Ma, Munan Hao, Xu Chen, Dezhong Meng, Changchun Zhao, Shixuan Du, Shifeng Jin, Xiaolong Chen
Summary: A new synthesis method was reported to successfully synthesize a layered ferromagnetic material (LiOH)(0.1)VS2, which shows strong anisotropic ferromagnetism below 40K. Calculations reveal that in-plane strains in a v3 v7VS2 superlattice can induce large magnetic anisotropic energy, which stabilizes the long-range ferromagnetic order. This finding provides a new approach to induce ferromagnetism in bulk TMD materials.
CHEMICAL COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Weidi Luo, Tingping Hou, Xuan Liang, Shi Cheng, Yihang Zheng, Yu Li, Xuefu Ye, Kaiming Wu
Summary: In this study, a four-level analysis was conducted to investigate the precise interaction mechanisms between body-centered cubic Fe and the interstitial O atom. The stability of Fe atoms was found to be enhanced with the O atom at the tetrahedral interstitial site, and the bonding strength between Fe and O atoms primarily originates from s orbits. Additionally, the flip of the magnetic moment of O changed the topology of the minority-spin and strengthened the interaction among Fe atoms. A further understanding of the Fe-O mechanism provides a theoretical basis for obtaining excellent physical properties in Fe-based materials.
Article
Materials Science, Multidisciplinary
V. Vojtech, M. Charilaou, A. Kovacs, A. Firlus, S. S. A. Gerstl, R. E. Dunin-Borkowski, J. F. Loeffler, R. E. Schaeublin
Summary: The Fe-Cr alloy system can undergo phase separation and embrittlement when exposed to elevated temperatures and radiation, affecting its magnetic properties. By studying the microstructural decomposition induced by annealing, it is found that increasing annealing time leads to increased hardness, magnetic saturation, and coercivity.
Article
Materials Science, Multidisciplinary
Yuanxia Lao, Xiumin Lao, Yuqi Yin, Yucui Zhai, Yi Yang, Sen Sun
Summary: Multi-principal component alloys, deposited using radio frequency magnetron sputtering, show that composition affects crystal structure, with Al and Cr stabilizing bcc structure and Ni and Fe stabilizing fcc structure. Factor analysis reveals the order of stabilizing effect of each principal element on the bcc structure. Magnetic properties are closely related to the crystal structure of the alloys.
Article
Physics, Condensed Matter
Frederik L. Durhuus, Thorbjorn Skovhus, Thomas Olsen
Summary: We propose a plane wave implementation of the magnetic force theorem for extracting exchange constants in a classical Heisenberg model of magnetic materials. The full microscopic exchange tensor is expressed in terms of the Kohn-Sham susceptibility tensor and the exchange-correlation magnetic field. This allows for arbitrary magnetic sites to be defined, independent of orbital decomposition, and ensures the relevance of the Heisenberg model description despite the itinerant nature of the magnetic state. The method is validated by calculating adiabatic spin wave spectra for Fe, Co, and Ni, showing good agreement with previous calculations.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Nanoscience & Nanotechnology
Alexander Firlus, Mihai Stoica, Gavin B. M. Vaughan, Robin E. Schaeublin, Joerg F. Loeffler
Summary: Fe-based bulk metallic glasses exhibit an anomalously low coefficient of thermal expansion known as the Invar effect. This effect is influenced by rare earth elements but the extent of influence from other elements is unclear.
MATERIALS TODAY NANO
(2023)
Article
Materials Science, Multidisciplinary
Lei Wang, Reza Darvishi Kamachali
Summary: This research utilized a density-based model to calculate multi-component grain boundary phase diagrams and studied the Fe-Mn-Cr, Fe-Mn-Ni, Fe-Mn-Co, Fe-Cr-Ni, and Fe-Cr-Co alloy systems. The study found that despite solute segregation enrichment, a grain boundary may have a lower solubility limit than the bulk, promoting interfacial chemical decomposition.
Article
Mechanics
Rajesh K. Mahato, Subhasish Dey, Sk Zeeshan Ali
Summary: This paper investigates the hydrodynamics of evolving turbidity currents over a plane bed and develops an analytical model for prediction. Through the study of self-similar distributions of streamwise velocity, sediment concentration, and turbulent kinetic energy, the distributions of turbulent diffusivity, Reynolds shear stress, and TKE production rate are determined. The model can predict the streamwise evolutions of flow depth, depth-averaged velocity, depth-averaged sediment concentration, and depth-averaged TKE, and reveals the dependence of self-acceleration and subsidence on initial conditions, as well as the sensitivity to grain size and longitudinal bed slope.
Article
Chemistry, Physical
Paul S. Bagus, Connie J. Nelin, C. R. Brundle, B. Vincent Crist, N. Lahiri, Kevin M. Rosso
Summary: This paper presents a rigorous ab initio treatment of the XPS features in Fe2O3, providing strong evidence that many-body effects are essential for a correct description of the ionic states. The study also found that a large fraction of the Fe 2p XPS intensity is contained in a relatively small binding energy range.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Joydipto Bhattacharya, Rajeev Dutt, Aparna Chakrabarti
Summary: Based on density functional theory, electronic structure calculations were used to predict and study the properties of a new Heusler chalcogenide called Fe2CrTe. The compound exhibits ferromagnetic and half-metallic behavior in its cubic phase, but ferrimagnetic and fully metallic characteristics under tetragonal distortion. It is mechanically stable in both phases and shows a large tunneling magnetoresistance ratio in the tetragonal phase.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Multidisciplinary
Daniel A. Mayoh, George D. A. Wood, Samuel J. R. Holt, Grady Beckett, Emily J. L. Dekker, Martin R. Lees, Geetha Balakrishnan
Summary: The research found that the presence of Fe deficiency and substitution of Co for Fe in Fe3GeTe2 significantly reduce its magnetic transition temperature. Crystals of Fe3GeTe2 grown by chemical vapor transport with an excess of approximately 8% Fe in the starting materials display an optimal Fe content and magnetic transition temperature.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Biochemistry & Molecular Biology
Laura Henrich, Peter C. Mueller, Jan Hempelmann, Markus Mann, Jan van Leusen, Simon Steinberg, Richard Dronskowski
Summary: Fe[C5H5N](2)[N(CN)(2)](2) was synthesized from a reaction of NaN(CN)(2) and FeCl(2) in a methanol/pyridine solution. Crystallographic analysis revealed that the compound crystallizes in the monoclinic space group I2/m (no. 12). The presence of dicyanamide and pyridine was confirmed by spectroscopic and elemental analysis. The compound exhibits high-spin Fe-II state and antiferromagnetic exchange interactions at lower temperatures.
Article
Nanoscience & Nanotechnology
Baorui Xia, Haiyi Zhang, Zhongxin Liao, Jian-Feng Wu, Yongfeng Hu, Mohsen Shakouri, Daqiang Gao, Desheng Xue
Summary: A strategy of anchoring Cr cation solely on two-dimensional carbon nanosheets by Cr-N bonds has been developed, introducing magnetism in carbon nanosheets. The anchored carbon nanosheets exhibit ferromagnetic features, with the magnetization increasing with Cr content up to a maximum of 0.86 emu g(-1) at 50 K under 3 T. This study suggests that single cation anchoring carbon is a promising candidate for future spintronics.
Article
Engineering, Environmental
Baoxia Liu, Cheng Chen, Wei Li, Haiyan Liu, Li Liu, Shisi Deng, Ying Li
Summary: In this study, magnetic S-doped Fe-Cu-La trimetallic oxides were used as an adsorbent to remove Cr(VI) from water. The adsorption process followed pseudo-second-order kinetic model and Langmuir model. The mechanism of Cr(VI) removal at pH < pHPZC was proposed. The adsorbent showed high stability at high pH and great reusability.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Materials Science, Ceramics
Y. Z. Liu, L. Sun, B. C. Zheng, Y. L. Yi, W. Y. Zhai, J. H. Peng, W. Li
Summary: The study analyzed the anisotropic elastic, thermal properties, and electronic structures of ternary layered transition metal borides M2AlB2 using first-principles calculations and the Debye quasi-harmonic approximation. The compounds were found to have stable structures and exhibited different anisotropic elastic properties primarily formed by mixed covalent-metallic interactions. Additionally, the thermal expansion coefficients of these materials showed anisotropy.
CERAMICS INTERNATIONAL
(2021)
Article
Materials Science, Multidisciplinary
Van-Truong Tran, Chu-Chun Fu, Kangming Li
COMPUTATIONAL MATERIALS SCIENCE
(2020)
Article
Physics, Multidisciplinary
Anton Schneider, Chu-Chun Fu, Frederic Soisson, Cyrille Barreteau
PHYSICAL REVIEW LETTERS
(2020)
Article
Materials Science, Multidisciplinary
Jacko Rastikian, Stephan Suffit, Clement Barraud, Amandine Bellec, Vincent Repain, Yves Roussigne, Mohamed Belmeguenai, Samir Farhat, Ludovic Le Laurent, Cyrille Barreteau, Salim Mourad Cherif
Summary: The magnetism of a cobalt ultrathin film deposited on different two-dimensional (2D) materials was studied using the Brillouin light scattering technique. The results showed enhanced perpendicular magnetic anisotropy in the Co/2D systems compared to the reference layer (Co/SiO2), along with an increase in magnetic damping and a small Dzyaloshinskii-Moriya interaction in the samples. These findings were discussed in comparison with ab initio calculations and recent literature.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Oceane Buggenhoudt, Thomas Schuler, Chu-Chun Fu, Jean-Luc Bechade
Summary: By combining first-principles calculations with statistical physics tools, this study investigates carbon diffusion mechanisms and coefficients in pure-Fe and weakly alloyed M3C cementites. The results show good agreement between predicted coefficients in Fe3C and experimental measurements of carburization rate in ferritic steels. Additionally, the presence of Mn solutes in alloyed cementites can slow down carbon diffusion up to 500 K, while the addition of Mo or Cr solutes has minimal effect on carbon diffusion.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Nuclear Science & Technology
L. Malerba, M. J. Caturla, E. Gaganidze, C. Kaden, M. J. Konstantinovic, P. Olsson, C. Robertson, D. Rodney, A. M. Ruiz-Moreno, M. Serrano, J. Aktaa, N. Anento, S. Austin, A. Bakaev, J. P. Balbuena, F. Bergner, F. Boioli, M. Boleininger, G. Bonny, N. Castin, J. B. J. Chapman, P. Chekhonin, M. Clozel, B. Devincre, L. Dupuy, G. Diego, S. L. Dudarev, C-C Fu, R. Gatti, L. Gelebart, B. Gomez-Ferrer, D. Goncalves, C. Guerrero, P. M. Gueye, P. Hahner, S. P. Hannula, Q. Hayat, M. Hernandez-Mayoral, J. Jagielski, N. Jennett, F. Jimenez, G. Kapoor, A. Kraych, T. Khvan, L. Kurpaska, A. Kuronen, N. Kvashin, O. Libera, P-W Ma, T. Manninen, M-C Marinica, S. Merino, E. Meslin, F. Mompiou, F. Mota, H. Namburi, C. J. Ortiz, C. Pareige, M. Prester, R. R. Rajakrishnan, M. Sauzay, A. Serra, I Simonovski, F. Soisson, P. Spatig, D. Tanguy, D. Terentyev, M. Trebala, M. Trochet, A. Ulbricht, M. Vallet, K. Vogel, T. Yalcinkaya, J. Zhao
Summary: The M4F project aims to study the effects of radiation on F/M steels, integrating various experimental and computational materials science tools to understand and simulate the complex phenomena of radiation-induced defect formation and evolution. The project focuses on local deformation and ion irradiation effects, developing models and best practices, and is entering its fourth year, close to delivering high-quality results.
NUCLEAR MATERIALS AND ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Mickael Trochet, Frederic Soisson, Chu-Chun Fu, Mikhail Yu Lavrentiev
Summary: This study investigates the thermodynamic properties of iron-chromium alloys using the Magnetic Cluster Expansion model and Monte Carlo simulations. The phase diagram of the Fe-Cr system is established, with a focus on the significant influence of magnetism on thermodynamic properties.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Andreas Theodorou, Maria-Andromachi Syskaki, Zoi Kotsina, Michail Axiotis, George Apostolopoulos, Chu -Chun Fu
Summary: This study clarifies the properties of the interaction between interstitial nitrogen and irradiation generated lattice defects in alpha-Fe through an integrated experimental and theoretical approach. The experimental results validate the theoretically predicted strong binding energy of vacancy-N complexes and provide a quantitative interpretation of the competition between irradiation and nitride precipitation.
Article
Materials Science, Multidisciplinary
Kangming Li, Chu-Chun Fu, Maylise Nastar, Frederic Soisson
Summary: We propose an efficient approach to predict atomic diffusion in concentrated magnetic systems using kinetic Monte Carlo with ab initio parametrized models. We successfully predict and explain the weak composition dependence of diffusion coefficients in Fe-Ni alloys, revealing the role of magnetic disorder in the difference between paramagnetic and magnetic ground states.
Article
Materials Science, Multidisciplinary
Kangming Li, Chu-Chun Fu, Maylise Nastar, Frederic Soisson, Mikhail Yu Lavrentiev
Summary: In this study, we investigated the phase stability and vacancy formation in fcc Fe-Ni alloys using a density functional theory parametrized effective interaction model. On-lattice Monte Carlo simulations based on this model were used to predict the temperature evolution of the magnetochemical phase. The results show significant effects of chemical and magnetic orders on the magnetic and chemical transitions, respectively.
Article
Materials Science, Multidisciplinary
Omkar Hegde, Vladislav Kulitckii, Anton Schneider, Frederic Soisson, Tilmann Hickel, Joerg Neugebauer, Gerhard Wilde, Sergiy Divinski, Chu-Chun Fu
Summary: The accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal magnetic excitations and magnetic transitions. By comparing theoretical results with experimental measurements, it is found that the diffusion coefficients of Mn in bcc iron show a reduced acceleration around the Curie point. The dominance of magnetic disorder over chemical effects on high-temperature diffusion is observed, suggesting an anomalous behavior of Mn solute in the magnetically ordered low-temperature state of the Fe host.
Article
Materials Science, Multidisciplinary
Kangming Li, Chu-Chun Fu, Anton Schneider
Summary: The research investigates the impact of magnetism on vacancy formation properties in metals using DFT and simulations. Magnetic transitions have a greater effect on vacancy formation energies in bcc Fe compared to fcc Fe and Ni, with the distinct behavior linked to longitudinal and transversal spin excitations.
Article
Materials Science, Multidisciplinary
Ramon Cardias, Cyrille Barreteau, Pascal Thibaudeau, Chu Chun Fu
Summary: This study presents the dynamics of coupled atomic moments in the tight-binding approximation. By implementing an angular penalty functional in the energy to capture magnetic effective fields, the motion of local magnetic moment orientations is observed to be faster than changes in magnitude. Comparisons with classical atomistic spin dynamics on Fe, Co, and Ni magnetic clusters show consistent effective atomic magnetic fields based on Heisenberg's exchange interaction.
Article
Materials Science, Multidisciplinary
Anton Schneider, Chu-Chun Fu, Osamu Waseda, Cyrille Barreteau, Tilmann Hickel
Summary: Effective interaction models for Fe-Mn alloys were proposed and fitted using multiple approaches. These models can predict the magnetic and thermodynamic properties of the alloys, as well as their relationship with temperature, through atomic Monte Carlo simulations. The study also delved into scenarios beyond defect-free systems, determining key parameters that control atomic transport.