Article
Physics, Multidisciplinary
Taher Ghrib, Tahani H. Flemban, Thamraa Alshahrani, S. Bouzgarrou, Filiz Ercan, Abeer Mera, H. H. Somaily, Q. Mahmood
Summary: This article reveals the ferromagnetic, optical, and thermoelectric properties of Z(2)FeTiO(6) materials using first-principles calculations. The results show that the material exhibits ferromagnetism above room temperature with 100% spin polarization, which is confirmed by Heisenberg's classical model and polarization density calculations. The optical properties, such as dielectric constant, refractive index, and absorption, are also discussed, along with the thermal conductivity and power factor.
Article
Physics, Multidisciplinary
Shunran Li, Xiaotong Li, Conrad A. Kocoj, Xiaoqin Ji, Shaofan Yuan, Eleni C. Macropulos, Constantinos C. Stoumpos, Fengnian Xia, Lingling Mao, Mercouri G. Kanatzidis, Peijun Guo
Summary: This study investigates the impact of organic spacers on excitons in 2DHPs through femtosecond pump-probe spectroscopy, revealing two distinct temporal response regimes. Vibrational excitation enhances biexciton emission, indicating the influence of vibrations on exciton confinement and exciton detrapping from defect states.
PHYSICAL REVIEW LETTERS
(2022)
Article
Materials Science, Ceramics
Mbaye Ndour, Philippe Jund, Laurent Chaput
Summary: The thermal conductivity of amorphous SiO2 is computed using density functional theory calculations and lifetime models. It is shown that a small supercell with only 78 atoms is sufficient to reproduce the temperature dependence of thermal conductivity from 0.1 K to 1000 K. The necessary conditions for observing a plateau in thermal conductivity around 10 K are also discussed.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Materials Science, Ceramics
Shiqiang Hao, Qi-Jun Hong, Michael C. Gao
Summary: It is found that the self-forming CrTaO4 oxide scale exhibits better oxidation protection for refractory high-entropy alloys compared to Cr2O3. In this study, the phase stability, mechanical properties, and thermal properties of three polymorphous phases of CrTaO4 are investigated using first-principles density functional theory calculations. The results show that all three phases are mechanically stable, but exhibit thermal softening with increasing temperature. The rutile I4(1)md phase shows the highest apparent bulk coefficient of thermal expansion and the lowest lattice thermal conductivity. The melting point of CrTaO4 is predicted to be between 1975 and 2449 K. This work provides a comprehensive theoretical understanding of the properties of CrTaO4 and offers a computational design strategy for improving the oxidation resistance of refractory alloys at high temperatures.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Shuyao Lin, Chen Shen, Hongbin Zhang
Summary: Based on density functional theory (DFT) calculations, the thermal conductivities of LiBeP in both the ferroelectric (FE) and anti-ferroelectric (AFE) phases have been evaluated using the self-consistent phonon method (SCP) combined with the compressive sensing (CS) approach. It is found that the thermal conductivities can be tailored by more than 50% at room temperature upon the FE-AFE phase transitions. Analysis on the phonon modes and scattering space reveals significant anharmonic effects in LiBeP. The significant change of the thermal conductivity makes it a promising candidate for thermal management materials with tunable thermal conductivities by electric fields.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Domenico Corona, Francesco Buonocore, Massimo Celino, Olivia Pulci
Summary: In this study, the effect of halogens (Cl, Br) and chalcogens (O, S, Se) encapsulation on the interaction between B12N12 nanocages and Mg2 thorn cation was investigated using density functional theory. The aim was to predict the suitability of these boron nitride endofullerenes as anode materials for magnesium-ion batteries, which are considered as a cheap, sustainable, and safe alternative to lithium batteries. The formation energy, interaction energy, and cell voltage were calculated for each system to assess their potential as negative electrodes. Remarkable cell voltages were achieved with chalcogen atom encapsulation, with selenium-based anodes reaching a cell voltage of 3.50 V.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Engineering, Electrical & Electronic
Muhammad Shakil Shah, Fareeha Yasmeen, Syeda Rabia Ejaz, Rabia Yasmin Khosa, Muhammad Imran, Mohammed A. Assiri, Imtiaz Ahmad, Naseeb Ahmad, Abdul Rauf Khan, Hafiz Muhammad Tahir Farid
Summary: The magnetic and metallic properties of the magnesium-rich intermetallic compound NdNiMg15 were studied, with the metallic nature attributed to Nd 4f electrons. The compound exhibits stability in the G-type antiferromagnetic phase and could potentially be used in magnetic probes.
JOURNAL OF ELECTRONIC MATERIALS
(2021)
Article
Chemistry, Physical
K. Ajith, Archana Sumohan Pillai, I. V. Muthu Vijayan Enoch, A. Brusly Solomon
Summary: The experimental study measured the thermophysical properties of a novel disk-shaped magnesium ferrite / water-based ferrofluids at different volume fractions and magnetic field conditions, finding that the magnetic field has an impact on the thermal conductivity, viscosity, and density of the ferrofluid.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Energy & Fuels
Wenqi Qu, Hongxiao Zu, Jianping Yang, Zequn Yang, Hong Xu, Hailong Li
Summary: This study calculated the co-adsorption of Hg0 and selenium species on pyrite surface using DFT, and found that selenium species play an important role in Hg0 adsorption. The effect of SeO2 on Hg0 adsorption depends on its concentration, with low concentrations producing coordination-absent active sites beneficial for mercury elimination.
Article
Materials Science, Ceramics
Kaili Chu, Yanning Zhang, Juanli Zhao, Yuchen Liu, Yiran Li, Wenxian Li, Bin Liu
Summary: In this study, first-principles calculations were used to investigate a specific class of rare-earth aluminates. The results showed that RE4Al2O9 exhibits low thermal conductivity and good damage tolerance, making it a potential candidate for next-generation thermal barrier coatings.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Zhen Tong, Alessandro Pecchia, ChiYung Yam, Hua Bao, Traian Dumitrica, Thomas Frauenheim
Summary: The study reveals that beryllonitrene, a newly synthesized layered material, exhibits anisotropic thermal and electrical transport properties. The in-plane phonon thermal conductivity is dominated by flexural acoustic modes, while the electron thermal conductivity shows nonmonotonic variations with carrier density.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Review
Chemistry, Physical
Peilei He, Yue Wu
Summary: Thermoelectric technology can directly convert waste heat into electricity, recent advances in nanotechnology have improved thermoelectric materials' performance, thus increasing their feasibility in industry.
Article
Chemistry, Physical
Mengwei Gao, Bo Cai, Gaoyu Liu, Lili Xu, Shengli Zhang, Haibo Zeng
Summary: To accelerate the application of quaternary optoelectronic materials in luminescence, new quaternary semiconductor materials with excellent properties need to be developed. Traditional trial-and-error methods are laborious and inefficient when facing numerous alternative quaternary semiconductors. In this study, machine learning (ML) combined with density functional theory (DFT) calculation was used to predict the bandgaps of 2180 undeveloped but environmentally friendly quaternary semiconductors. The ML model achieved a high evaluation coefficient (R-2) of 0.93 using a random forest algorithm. Four novel quaternary semiconductors with direct bandgaps were selected and their electronic structures and optical properties were further studied by DFT calculations, revealing their promising features.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Energy & Fuels
Thomas Smith, Samuel Moxon, Joshua S. Tse, Jonathan M. Skelton, David J. Cooke, Lisa J. Gillie, E. Lora da Silva, Robert M. Harker, Mark T. Storr, Stephen C. Parker, Marco Molinari
Summary: In this study, the impact of Frenkel and Schottky defects on the structural dynamics and thermal properties of ceria was investigated using density functional theory. It was found that the phonon contributions reduce the defect formation free energies at elevated temperature. Defective CeO2 showed broadened phonon dispersions compared to stoichiometric ceria. Phonon modes associated with defects were identifiable in the infrared spectra. Additionally, the presence of Frenkel and Schottky defects reduced the thermal conductivity by up to 88% compared to stoichiometric CeO2.
JOURNAL OF PHYSICS-ENERGY
(2023)
Article
Materials Science, Multidisciplinary
Mingzhe Bian, Isao Nakatsugawa, Yusuke Matsuoka, Xinsheng Huang, Yuhki Tsukada, Toshiyuki Koyama, Yasumasa Chino
Summary: The room-temperature stretch formability and corrosion resistance of pure magnesium can be significantly improved by adding trace amounts of copper and calcium. The resulting alloy also exhibits excellent thermal conductivity.
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)