Article
Materials Science, Multidisciplinary
G. Bouzerar
Summary: Research shows that flat bands in two-dimensional materials can pave the way for room-temperature ferromagnetism in 2D compounds. The magnetic exchanges between localized spins are largely dominated by the ferromagnetic contribution of the flat bands, and the crossover temperatures (ferromagnetic/paramagnetic phase transition) scale linearly with the local coupling, leading to temperatures higher by an order of magnitude compared to current experimental reports. High crossover temperatures could be achieved in micrometer-sized flat band systems.
Article
Engineering, Electrical & Electronic
Mohammad Noor-A-Alam, Michael Nolan
Summary: The discovery of two-dimensional magnetic materials with excellent piezoelectric response offers potential for nanoscale multifunctional piezoelectric or spintronic devices. Comparing the piezoelectric properties of different materials, the ferromagnetic 1H-LaBr2 and 1H-VS2 monolayers exhibit larger piezoelectric strain coefficients than 1H-MoS2, while 1H-MoS2 has a larger piezoelectric stress coefficient. The origin of the large ionic contribution to piezoelectric coefficients in 1H-LaBr2 is explained through Born effective charges and the sensitivity of atomic positions to strain.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Heting Liao, Hajime Kimizuka, Akio Ishii, Jun-Ping Du, Shigenobu Ogata
Summary: In this study, the nucleation kinetics of β'' precipitates in Mg-3.0 at.%Y system were explored using kinetic Monte Carlo approach. Results showed an optimum temperature of 550 K for the formation of β'' precipitates and an upper temperature limit of 700 K.
SCRIPTA MATERIALIA
(2022)
Article
Materials Science, Multidisciplinary
A. Azouaoui, A. Hourmatallah, N. Benzakour, K. Bouslykhane
Summary: In this study, the effect of temperature on the properties of half-Heusler CoMnSb was investigated using DFT and Monte Carlo simulations. The results showed that CoMnSb exhibits a half metallic character, low lattice thermal conductivity, and high thermoelectric parameters, making it suitable for spintronic applications.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2022)
Article
Environmental Sciences
Tengfei He, Mengjie Zhang, Baosheng Jin
Summary: In this study, the researchers compared the effectiveness of low-cost halloysite (Hal) and kaolinite (Kao) in enhancing the solid-phase enrichment and stability of heavy metals (HMs) during solid waste pyrolysis. Experimental results showed that Hal was superior to Kao in improving the solid-phase enrichment of HMs, with significant increases in the enrichment rates of Cd, Pb, and Zn. Through simulations, the researchers analyzed the adsorption amounts, adsorption sites, and adsorption mechanisms of Cd/Pb compound on Hal/Kao surfaces, revealing that the difference in specific surface area was the primary factor influencing the adsorption performance. The study highlights the potential of Hal in stabilizing HMs during pyrolysis without requiring any modifications, thereby avoiding unnecessary cost loss.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Materials Science, Multidisciplinary
Chao Jiang, Yongfeng Zhang, Larry K. Aagesen, Andrea M. Jokisaari, Cheng Sun, Jian Gan
Summary: Understanding the interactions of noble gases with metals is crucial for designing radiation-resistant structural materials for nuclear reactors. A unified theory has been proposed to describe the energetics of noble gas bubbles in various bcc metals, revealing the exceptional thermal stability of Ne, Ar, and Kr bubbles compared to He bubbles. The study provides new insights on the stability of fission gas bubble superlattice in bcc U-Mo and shows good agreement with existing thermal helium desorption spectrometry experiments.
Article
Chemistry, Medicinal
Alexander Zech, Timur Bazhirov
Summary: This article presents an effort to organize the diverse landscape of physics-based and data-driven computational models in order to facilitate the storage of associated information as structured data. The authors apply object-oriented design concepts and propose an open-source collaborative framework that can uniquely describe methods, cover widely used models, and utilize collective intelligence.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Engineering, Environmental
Apuchu R. Sangtam, Pinky Saikia, Rajib Lochan Goswamee, Dipak Sinha, Upasana Bora Sinha
Summary: This paper describes the synthesis of a novel mesoporous Ni-Co layered double hydroxide (LDH) and its application for the adsorptive removal of 2,4-dinitrophenol (2,4-DNP) from an aqueous solution. The experimental and model fitting results showed that the equilibrium Freundlich adsorption isotherm and kinetic pseudo-second-order were the best-fitting models. Thermodynamic adsorption parameters were found to be favorable, non-spontaneous, and endothermic. Molecular dynamic simulation and DFT-based DMoL3 approach revealed the nature of adsorbate-substrate interactions and the high chemical stability of the material. The regeneration adsorption cycles demonstrated the excellent removal affinity of the Ni-Co LDH towards 2,4-DNP.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Thermodynamics
Bingnan Ji, Hongyu Pan, Mingkun Pang, Mingyue Pan, Hang Zhang, Tianjun Zhang
Summary: This study investigates the effect of different functional group fractures in coal on the adsorption characteristics of CH4. The results show that functional group fractures weaken the adsorption capacity and reduce adsorption sites of CH4, with oxygen-containing functional groups having the strongest influence. Additionally, high temperature reduces the effect of nitrogen-containing functional group fractures on CH4 adsorption. Fracturing functional groups decrease the pore size of coal molecules and enhance the diffusion of CH4.
Review
Chemistry, Multidisciplinary
Filip Formalik, Kaihang Shi, Faramarz Joodaki, Xijun Wang, Randall Q. Snurr
Summary: This article focuses on the role of atomic-level modeling in metal-organic framework (MOF) research, including key methods such as density functional theory, Monte Carlo simulations, and molecular dynamics simulations. These methods provide new insights into MOF properties, such as predicting structural transformations, understanding thermodynamic properties and catalysis, and providing information for classical simulations. The use of machine learning techniques in quantum and classical simulations is also discussed, which can enhance accuracy, reduce computational costs, and optimize MOF stability.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Physics, Multidisciplinary
S. Golafrooz Shahri, I. Evazzade, M. Modarresi, A. Mogulkoc
Summary: In this study, the ferromagnetic phase transition in CrN monolayers is investigated using a combination of non-collinear density functional theory, artificial neural network, and classical Monte Carlo simulation. The artificial neural network is trained to reproduce the interaction energy at the DFT level in two dimensions, without assuming any specific form of the spin Hamiltonian. The trained neural network spin model is then used to study the finite temperature magnetization and phase transition, and the Curie temperature of the CrN monolayer is estimated to be 600 K.
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Chao Jiang, Lingfeng He, Cody A. Dennett, Marat Khafizov, J. Matthew Mann, David H. Hurley
Summary: We demonstrate the use of ab initio basin-hopping simulations in synergy with object kinetic Monte Carlo simulations as a powerful tool for identifying small defect complexes in irradiated materials. Our study reveals an unexpected role of bound anti-Schottky defect clusters in mediating defect transport.
SCRIPTA MATERIALIA
(2022)
Article
Chemistry, Applied
Christopher Kessler, Johannes Eller, Joachim Gross, Niels Hansen
Summary: A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria in covalent organic frameworks (COFs). The results show excellent agreement between PC-SAFT DFT and GCMC simulations for adsorption isotherms in COFs, indicating the predictive power of the method in selective accumulation of longer hydrocarbons in binary mixtures.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Physics, Applied
Fatima Zahrae Kassimi, Halima Zaari, Abdelilah Benyoussef, Abdeljalil Rachadi, Abdallah El Kenz
Summary: Multiferroic oxide material YMnO3 exhibits magnetic, electrical, and magnetocaloric properties. The material shows antiferromagnetic behavior and behaves as a semiconductor. By calculation and simulation, important parameters for the magnetic and magnetocaloric properties of the material are obtained.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
(2022)
Article
Materials Science, Multidisciplinary
Peter D. Reyntjens, Sabyasachi Tiwari, Maarten L. van de Put, Bart Soree, William G. Vandenberghe
Summary: Transition metal dichalcogenides intercalated with transition metals are studied as potential dilute magnetic semiconductors. Magnetic properties of WSe2 doped with third-row transition metals are investigated, showing different magnetic ordering based on the dopant type. Favorable intercalation of Ti, Fe, and Co in WSe2 is observed in the presence of W-vacancies.
Article
Chemistry, Inorganic & Nuclear
Fengfeng Chi, Zhangchao Ji, Qian Liu, Bin Jiang, Bing Wang, Jie Cheng, Bin Li, Shengli Liu, Xiantao Wei
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Ruiman He, Pengyu Liu, Bing Wang, Jinbo Fan, Chang Liu
Summary: Based on first-principles calculations, this study discovers the stability of one-dimensional ferroelectric materials NbOCl3 and NbOBr3 and their easy separation from the bulk phase. The flat band near the Fermi level allows for the induction of itinerant ferromagnetism in 1D NbOX3 (X = Cl, Br) and finite-length nanochains over a wide range of electron-doping concentrations, resulting in the coexistence of ferroelectricity and ferromagnetism. Furthermore, strong magnetoelectric coupling is observed in finite-length nanochains due to spontaneous electrical polarization and redistribution of magnetic carriers.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Qiuyu Zhang, Dingquan Liu, Junli Su, Sheng Zhou, Yuanyuan Kong, Haihan Luo, Lingshan Gao, Yunbo Xiong, Weibo Duan
Summary: In this paper, we propose a polarization-independent metasurface-based Dammann grating that can redistribute collimated light into high-efficiency wide-angle spot arrays with desired intensity distributions. By combining a hybrid optimization algorithm with the finite-difference time-domain method, we optimize the metasurfaces to achieve effective control over power distributions among desired diffraction orders. The proposed gratings show high diffraction performance and have potential applications in optical information processing, beam shaping, and depth detection.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Physical
Minglei Jia, Fengzhu Ren, Xuefeng Chen, Wenna Han, Chao Jin, Chengxiao Peng, Bing Wang
Summary: The C2N/ZnSe-X (ML, BL) heterostructures are ideal band alignment structures for photocatalysis with high separation efficiency of photo-induced carriers. They have promising prospects in the field of photocatalysis for the effective separation of photogenerated electron-holes.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Materials Science, Multidisciplinary
San-Dong Guo, Jing-Xin Zhu, Guang-Zhao Wang, Hao-Tian Guo, Bing Wang, Kai Cheng, Yee Sin Ang
Summary: In this study, it is proposed that the Rashba spin-splitting can be controlled by reversing the electric-field direction. The Janus monolayer RbKNaBi is used as a concrete example to demonstrate this proposal through first-principles calculations. The results show that by only reversing the electric-field direction, the Rashba spin-splitting can be switched within a certain electric-field region.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Physics, Applied
Yihang Bai, Yaxuan Wu, Chaobin Jia, Lipeng Hou, Bing Wang
Summary: This paper presents a theoretical study on the two-dimensional (2D) ferromagnetic semiconductors EuSn2X2 (X = P, As) based on rare-earth cations with f-electrons. The results show that EuSn2X2 monolayers possess a large magnetization, controllable magnetic anisotropy energy, and a unique d-electron-mediated f-f exchange mechanism. Both types of EuSn2X2 monolayers are FMSs with indirect energy bandgaps, and can transform to direct bandgap semiconductors under strain. These monolayers exhibit an interesting change in the magnetic easy axis with spin-orbit coupling interaction. The study provides insights into the properties of 2D 4f rare-earth magnets and suggests a way to improve the performance of EuSn2X2 monolayers in nano-electronic devices.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Nini Guo, Xiangfei Zhu, Huijie Lian, Tianxia Guo, Zijin Wang, Huiyang Zhang, Xiaojing Yao, Bing Wang, Xiuyun Zhang
Summary: We investigated the electronic and magnetic properties of a multiferroic heterostructure, CrMoC2S6/Sc2CO2, and found that the CrMoC2S6 monolayer maintains antiferromagnetic ordering under both polarization states in the Sc2CO2 layer. Various electronic properties can be achieved due to interfacial charge transfer and effective electric field. The electronic property of the heterostructure can also be switched under external strains, enabling its application in nonvolatile electrical control of 2D antiferromagnets.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
Jingjuan Su, Yihang Bai, Puyuan Shi, Yufei Tu, Bing Wang
Summary: Recent experiments have shown that two-dimensional (2D) magnetism has attracted strong interest in advanced spintronics applications. However, the limited Curie temperature and magnetic anisotropy energy (MAE) hinder their potential applications. Through density functional theory calculations, we have predicted a stable 2D monolayer of Na3VAs2, which exhibits intrinsic ferromagnetic (FM) order and a high MAE (570 μeV per V atom). Monte Carlo simulation reveals that this monolayer has a Curie temperature (TC) of up to 305 K based on anisotropic Heisenberg mode. In addition, the 2D Na3VAs2 monolayer exhibits ideal half-metallic properties, which are maintained under various strains, and possesses good dynamic, thermal, and mechanical stability. The exceptional properties of the Na3VAs2 monolayer make it a promising candidate for spintronic devices.
RESULTS IN PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Lipeng Hou, Le Dong, Puyuan Shi, Jingjuan Su, Yufei Tu, Yungeng Zhang, Bing Wang
Summary: We predicted an ultrathin two-dimensional (2D) semiconductor, ScSI nanosheet, with tunable electronic properties and high stabilities based on first-principles calculations. The ScSI monolayer is an indirect semiconductor with a band gap of 2.59 eV, which can shift from an indirect to direct band gap under small strains. Moreover, the ScSI monolayer possesses high dynamical, thermal, and mechanical stabilities, and its band gaps exhibit a layer-dependent exponential decay relationship.
ACS APPLIED NANO MATERIALS
(2023)
Article
Engineering, Electrical & Electronic
Chengfeng Pan, Wentao Li, Anqi Shi, Wenxia Zhang, Huabing Shu, Fengfeng Chi, Wei Chen, Xianghong Niu, Bing Wang, Xiuyun Zhang
Summary: Compared with bulk metals, two-dimensional materials are more conducive to avoiding the occurrence of the strong Fermi-level pinning effect in metal-semiconductor junctions (MSJs). However, the presence of a van der Waals gap in 2D materials leads to a low tunneling probability. By investigating the contact characteristics and tunneling probability of ferroelectric In2S3 and 2D metals X3C2 (X = Cd, Hg, Zn) and graphene, it was found that Ohmic contact can be achieved by switching the polarization direction of In2S3, but the highest tunneling probability observed was only 18.32%.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Physical
Minglei Jia, Fengzhu Ren, Wenna Han, Pengyu Liu, Chao Jin, Xuefeng Chen, Chengxiao Peng, Bing Wang
Summary: Inspired by natural photosynthesis, a type-II van der Waals heterostructure photocatalyst (CdTe/B4C3) with a polarized CdTe layer integrated into a metal-free B4C3 layer was constructed, which achieved solar-driven spontaneous overall water splitting at pH = 0-7 with a high solar-to-hydrogen efficiency of 19.64%. The study found that the interlayer interaction between the CdTe and B4C3 layers in the heterostructure created an interfacial electric field enhanced by the intrinsic dipole of polarized CdTe, enabling effective separation of photogenerated carriers and enabling the hydrogen evolution reaction and oxygen evolution reaction to occur separately on the B4C3 and CdTe layers. The CdTe/B4C3 heterostructure also had suitable band edge positions to promote the redox reaction for water decomposition, due to the significant electrostatic potential difference in the heterostructure, and it triggered spontaneous redox reactions under light at pH = 0-7. This work provides guidance for the design of efficient type-II heterojunction photocatalysts for overall water splitting.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yaxuan Wu, Qingquan Liu, Puyuan Shi, Jingjuan Su, Yungeng Zhang, Bing Wang
Summary: In this study, a Janus CrSSe ferromagnetic monolayer was systematically predicted using a global optimization evolutionary algorithm and density functional theory method. Monte Carlo simulations revealed that the Curie temperature of the Janus CrSSe monolayer is approximately 272 K and can be adjusted to 496 K with slight tensile biaxial strain. Additionally, this monolayer exhibits significant magnetic anisotropy energy (1.4 meV Cr-1) and can undergo a transition from ferromagnetic to antiferromagnetic order under compressive strain. Furthermore, it possesses the lowest energy in the 2D search space and demonstrates excellent thermal, dynamic, and mechanical stabilities.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
San-Dong Guo, Yu -Ling Tao, Hao-Tian Guo, Zhuo-Yan Zhao, Bing Wang, Guangzhao Wang, Xiaotian Wang
Summary: This study proposes the concept of quasi-half-valley metals (QHVM) and illustrates it using the example of a VGe2P4 monolayer through first-principle calculations. By tuning the valley properties of VGe2P4 in an electric field, the QHVM can be better realized and its polarization properties can be effectively controlled. This research paves the way for the design of two-dimensional functional materials for valleytronics.
Article
Chemistry, Physical
Xianghong Niu, Xuemei Zhang, Anqi Shi, Dazhong Sun, Dingbang Chen, Lu Zhang, Jialin Huang, Liqing Liu, Bing Wang, Xiuyun Zhang
Summary: By adopting a polarized g-C3N5 material and doping strategy, we have successfully improved the narrow visible light absorption range, low catalytic activity, and poor charge separation of conventional photocatalysts, resulting in an overpotential of 0.50 V and reduced band gap with broadened photo-absorption range.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Wenjiang Gao, Meiyang Yu, Bing Wang, Huabing Yin
Summary: Based on first-principles calculations, a novel one-dimensional RhTe6I3 chain system is predicted. This system possesses a moderate direct bandgap, high electron mobility, excellent visible-light absorption, and strong spin-orbital coupling, making it an ideal candidate for electronic and optoelectronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
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)