Article
Chemistry, Physical
Yusuf Zuntu Abdullahi, Sohail Ahmad
Summary: The study investigated the effects of external factors on T'-RuX2 sheets and revealed transitions from semiconductor to metal under certain conditions, as well as the ability to induce magnetic properties through adsorption of Li, Na, and K atoms. Different electronic properties were observed for T'-RuS2 and RuSe2 sheets with adsorption of different atoms. These results suggest potential applications of T'-RuX2 sheets in various fields.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
David Saleta Reig, Sebin Varghese, Roberta Farris, Alexander Block, Jake D. Mehew, Olle Hellman, Pawel Wozniak, Marianna Sledzinska, Alexandros El Sachat, Emigdio Chavez-Angel, Sergio O. Valenzuela, Niek F. van Hulst, Pablo Ordejon, Zeila Zanolli, Clivia M. Sotomayor Torres, Matthieu J. Verstraete, Klaas-Jan Tielrooij
Summary: This study investigates the thermal transport properties of layered transition metal dichalcogenide (TMD) crystal MoSe2. It reveals that the phonon dispersions and lifetimes change significantly with thickness, but the thinnest TMD films exhibit a thermal conductivity only slightly smaller than bulk crystals due to compensating phonon contributions. Additionally, out-of-plane heat dissipation to air molecules is remarkably efficient, particularly for the thinnest crystals, increasing the apparent thermal conductivity of monolayer MoSe2 by an order of magnitude.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Tony Stueker, Xiya Xia, Helmut Beckers, Sebastian Riedel
Summary: Pseudo-tetrahedral nitrido trifluorides equivalent to MF3 (M=Fe, Ru, Os) and square pyramidal nitrido tetrafluorides equivalent to MF4 (M=Ru, Os) were formed by reactions of free metal atoms with NF3 and isolated in solid neon at 5 K. Their IR spectra were analyzed with quantum-chemical calculations, revealing a high-spin (3)A(2) ground state for FeF3.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Applied
Thibault Pariat, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: A dual-emissive fluorophore, HBBODipic, with an Excited-State Intramolecular Proton Transfer (ESIPT) process has been described. It has been used for generating panchromatic white-emission and ratiometric detection of substrates.
Article
Materials Science, Multidisciplinary
Rafael L. H. Freire, Felipe Crasto de Lima, Adalberto Fazzio
Summary: This study extensively investigates the energetics of vacancy formation in two-dimensional transition-metal dichalcogenides (MX2). It is found that chalcogen vacancies are always energetically favorable, but metal vacancies in late transition metals such as Pd and Pt can be experimentally achieved and introduce localized magnetic moments. The localization of the chalcogen vacancy states determines the intra- and intervacancy interactions, as well as the number, electronic dispersion, and spin-orbit coupling splitting of vacancy states within the semiconducting gap.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Flor Maria Briceno-Vargas, Mariana Quesadas-Rojas, Gumersindo Miron-Lopez, David Caceres-Castillo, Ruben M. Carballo, Gonzalo J. Mena-Rejon, Ramiro F. Quijano-Quinones
Summary: This study investigates the n -> pi* interactions in amides and thioamides systems models through the analysis of electron density topology. The results suggest that dispersion forces play a significant role in the strength of these interactions.
Article
Geochemistry & Geophysics
Xinyu Wang, David M. Sherman
Summary: The sorption of molybdenum to goethite and related iron (hydr)oxides is crucial for controlling its mobility in soil and aquatic environments. Research findings suggest a different adsorption form of molybdenum on goethite than previously theorized. Additionally, there is evidence of isotopic fractionation imbalance in molybdenum between seawater and ferromanganese crusts.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2021)
Article
Nanoscience & Nanotechnology
B. Akdim, C. Woodward, S. Rao, E. Antillon
Summary: Recent studies have shown that chemically-complex solid-solution alloys produce equilibrium dislocations at high temperatures, leading to kinks and pinning points that significantly increase strength. Atomistic studies and chemical analysis can help understand the effects of different alloy compositions on dislocation formation.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Multidisciplinary
Amjad Ali Pasha, Musawer Iqbal, Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Abid Ali Khan, Omar H. Alsalmi, Dilsora Abduvalieva, Atef El Jery, Mouataz Adrdery
Summary: In this study, the physical behavior of SrMO3 (M = Hf and Pt) compounds was investigated using the WIEN2k software. The structural stability of SrHfO3 and SrPtO3 was verified, and their elastic stability was also checked. The results showed that these compounds have anisotropic, ductility, scratch-resistive, and plastic strain-resistant characteristics. Optical property research was conducted, and it was found that these compounds have low energy absorption and reflectivity, making them suitable for use in high-frequency UV devices.
Article
Chemistry, Organic
Thibaut Duhail, Tommaso Bortolato, Javier Mateos, Elsa Anselmi, Benson Jelier, Antonio Togni, Emmanuel Magnier, Guillaume Dagousset, Luca Dell'Amico
Summary: A light-driven method for the alpha-trifluoromethoxylation of ketones has been developed, showing good generality and efficiency under batch and flow conditions. The method demonstrates the potential in accessing a variety of elusive trifluoromethoxylated bioactive ingredients.
Article
Chemistry, Multidisciplinary
Shoma Hoshino, Kento Ishii, Koichi Tsukiyama
Summary: We investigated the predissociation dynamics of the Rydberg states of Br2 and found the existence of predissociation pathways through ion-pair states and core Rydberg states.
Article
Materials Science, Multidisciplinary
Rafael L. H. Freire, Felipe Crasto de Lima, Adalberto Fazzio
Summary: In this study, the energetics of vacancy formation in two-dimensional transition-metal dichalcogenides (MX2) are extensively investigated. It is found that chalcogen vacancies are always energetically favorable over transition-metal ones. However, for late transition metals Pd and Pt, metal vacancies can be experimentally achieved, leading to localized magnetic moments within the semiconducting matrix. The localization of chalcogen vacancy states is shown to determine the intra- and intervacancy interactions, which establish the number of vacancy states within the semiconducting gap as well as their electronic dispersion and spin-orbit coupling splitting. By combining different vacancies and phase variability, a correlation of the state localization is constructed.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Shreyas S. Wagle, Parul Rathee, Krishna Vippala, Shahar Tevet, Alexander Gordin, Roman Dobrovetsky, Roey J. Amir
Summary: Self-assembled systems, such as polymeric micelles, have been widely used for conducting organic reactions in aqueous media. In this study, we investigated the relationship between the architecture of amphiphiles and the reactivity of their Pd-II loaded micellar nanoreactors, and found that the dendritic architecture has a greater influence on the reactivity than the hydrophobicity.
Article
Chemistry, Organic
Qi Cui, Yuanyuan Chen, James W. Herndon, Zhi-Xiang Yu
Summary: The mechanisms of [8 + 2] cycloaddition reactions between dienylfurans/dienylisobenzofurans and DMAD have been investigated by DFT calculations, revealing a stepwise process for dienylfurans and a [4 + 2] cycloaddition followed by a [1,5]-vinyl shift for dienylisobenzofurans.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Shreyas S. Wagle, Parul Rathee, Krishna Vippala, Shahar Tevet, Alexander Gordin, Roman Dobrovetsky, Roey J. Amir
Summary: Self-assembled systems, such as polymeric micelles, are important tools for conducting organic reactions in aqueous media. This study demonstrated the significant impact of the architecture of amphiphilic molecules on the reactivity of Pd(II)-loaded nanoreactors, highlighting the potential for controlling the reactivity through tuning the internal architecture.
Article
Materials Science, Multidisciplinary
G. Bonny, C. Domain, N. Castin, P. Olsson, L. Malerba
COMPUTATIONAL MATERIALS SCIENCE
(2019)
Article
Materials Science, Multidisciplinary
Luca Messina, Thomas Schuler, Maylise Nastar, Mihai-Cosmin Marinica, Par Olsson
Article
Materials Science, Multidisciplinary
L. G. Gonzalez Fonseca, M. Hedberg, L. Huan, P. Olsson, T. Retegan Vollmer
JOURNAL OF NUCLEAR MATERIALS
(2020)
Article
Materials Science, Multidisciplinary
Charlotte S. Becquart, Andree De Backer, Par Olsson, Christophe Domain
Summary: The formation of point defects in metallic alloys through atomistic simulations has shown sensitivity to both equilibrium potential and its hardened part. Molecular dynamics simulations and comparison of potential behaviors provide insight into the correlations between various non-equilibrium properties in the materials.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
E. Toijer, L. Messina, C. Domain, J. Vidal, C. S. Becquart, P. Olsson
Summary: This study investigates radiation-induced segregation in face centered cubic Ni-X dilute binary alloys, examining the tendencies and effects of solutes during migration. The results show different segregation behaviors of solutes during radiation-induced migration, providing important insights into the kinetic properties of materials.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Diogo Ribeiro Costa, Marcus Hedberg, Simon C. Middleburgh, Janne Wallenius, Par Olsson, Denise Adorno Lopes
Summary: The study investigates the oxidative behavior of high-density UN/U2N3-UO2 composite fuels, showing that the oxidation resistance of the pellets does not significantly change with the increase of UN microspheres content, indicating that the UO2 matrix can effectively improve the oxidation resistance of the nitride phases.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Huan Liu, Luca Messina, Antoine Claisse, Simon C. Middleburgh, Thomas Schuler, Par Olsson
Summary: Uranium silicide U3Si2 is considered as an advanced nuclear fuel for commercial light water reactors, and studies have shown that the diffusion rate of Neodymium in this concept fuel is faster than in conventional oxide fuels. Therefore, Neodymium can be considered as a burnup indicator in U3Si2.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Didier Bathellier, Marc Lainet, Michel Freyss, Par Olsson, Emeric Bourasseau
Summary: This study implements a computationally efficient law of a nuclear fuel property obtained from molecular dynamics calculations in a fuel performance code, bridging the gap between atomic and pellet scales. The law accurately predicts the heat capacity of mixed-oxide fuels and shows good agreement with experimental measurements, providing valuable data for fuel research.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Qigui Yang, Par Olsson
Summary: A full energy range primary radiation damage model was proposed based on the arc-dpa model, validated with various metals, showing good agreement with simulation results for bcc and hcp metals and improvements for fcc metals. The introduction of the minimum threshold displacement energy term in the damage model and the calculation of minimum TDEs for various metal materials were found to be in agreement with experimental results. Additionally, a discrepancy in the literature for fcc Ni was identified, estimating the average TDE of Ni based on simulation and experimental data to be around 70 eV rather than the commonly used value of 40 eV.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Physics, Applied
Didier Bathellier, Luca Messina, Michel Freyss, Marjorie Bertolus, Thomas Schuler, Maylise Nastar, Par Olsson, Emeric Bourasseau
Summary: This study investigates the formation energies of point defects in uranium-plutonium mixed oxides (U,Pu)O-2 and finds that disorder has an impact on the properties of bound Schottky defects (BSD). The study proposes an interaction model to describe the effect of nominal and local composition on BSD formation energies.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Qigui Yang, Par Olsson
Summary: Understanding the formation and evolution of Cu precipitates in Fe-based alloys is crucial for their hardening and embrittlement effects. This study presents a first-principles investigation of positron annihilation in Fe-Cu systems, accurately predicting the characteristics of various homogeneous and heterogeneous Cu precipitates. The theoretical results show excellent agreement with experimental data, enabling clear distinction of different Cu precipitate types and reasonable estimation of their sizes. This work enhances the understanding of early-stage Cu precipitation in Fe matrix.
Article
Materials Science, Multidisciplinary
Matti Lindroos, Napat Vajragupta, Janne Heikinheimo, Diogo Ribeiro Costa, Abhishek Biswas, Tom Andersson, Paer Olsson
Summary: A crystal plasticity model is proposed for modelling the mechanical behavior of polycrystalline UO2. The model includes a dislocation-density-based formulation with three slip families and their interactions. It is parametrized using single crystal and polycrystal experimental data and evaluated for yield point, strain hardening behavior, temperature and strain rate dependencies. The effect of porosity on homogenized macroscopic stress-strain behavior and stress/strain localization at the grain level is analyzed.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Qigui Yang, Zhiwei Hu, Ilja Makkonen, Pierre Desgardin, Werner Egger, Marie-France Barthe, Paer Olsson
Summary: This study presents a combined experimental and theoretical investigation on detecting and estimating the sizes of vacancy clusters in tungsten using positron annihilation spectroscopy. The results show that the sizes of vacancy clusters can be well estimated by combining positron lifetimes and Doppler broadening spectra.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Qigui Yang, Xingzhong Cao, Baoyi Wang, Ping Wang
Summary: This work presents a systematic theoretical study on the positron annihilation characteristics in transition metals and other elements, revealing the evolution patterns of these characteristics and demonstrating the effect of solute elements on defects. The results contribute to the understanding and identification of microstructures in alloys and compounds.
Article
Materials Science, Multidisciplinary
Diogo Ribeiro Costa, Marcus Hedberg, Simon C. Middleburgh, Janne Wallenius, Par Olsson, Denise Adorno Lopes
JOURNAL OF NUCLEAR MATERIALS
(2020)