Article
Materials Science, Multidisciplinary
Dino Novko, Zahra Torbatian, Ivor Loncaric
Summary: We investigate the controversial case of charge-density-wave (CDW) order in single-layer 1T-TiSe2 using density functional perturbation theory with on-site Hubbard interactions. Our results highlight the crucial role of electron correlations via Hubbard corrections in accurately capturing the electronic structure, low- and high-temperature limits of the CDW phonon mode, and the temperature-charge phase diagram. In agreement with experiments, we show that the total phase diagram of 1T-TiSe2 consists of both commensurate and incommensurate CDW regions, where the latter coincides with the superconducting phase and may play a significant role in its formation. Additionally, our analysis emphasizes the overlooked importance of momentum-dependent electron-phonon coupling and electron correlations for the CDW phase transition in single-layer TiSe2.
Article
Materials Science, Multidisciplinary
Zhihong Yuan, Pengyu Zheng, Yiran Peng, Rui Liu, Xiaobo Ma, Guangwei Wang, Tianye Yu, Zhiping Yin
Summary: The electronic structure, lattice dynamics, and electron-phonon coupling of (Ba, K)SbO3 superconductors are investigated using first-principles calculations. The nonlocal electronic correlation greatly enhances the EPC strength, resulting in an increased superconducting transition temperature.
Article
Chemistry, Physical
Anabel Jurado, Kevin Ibarra, Angel Morales-Garcia, Francesc Vines, Francesc Illas
Summary: The study reveals that the composition of MXenes significantly influences their CO2-philicity, while the effect of thickness is generally small but not negligible. Ti-, Hf-, and Zr-derived MXenes are predicted to exhibit the largest exothermic activation, making them feasible substrates for CO2 trapping. Cr-, Mo-, and W-derived MXenes, which show strong interaction with CO2 but do not favor molecular dissociation, are particularly suitable for CCS applications.
Article
Chemistry, Physical
Otavio Abreu Pedroso, Walter Jose Botta, Guilherme Zepon
Summary: Recently, multicomponent alloys have attracted attention in hydrogen storage research due to their wide compositional range. Computational tools are needed to explore the vast compositional field of these alloys, as experimental measurements are time-consuming. This study implemented a thermodynamic model in an open-source code with a user-friendly interface to calculate pressure-composition-temperature (PCT) diagrams for certain multicomponent alloys. The open-source code aims to facilitate alloy design and encourages further improvements of the initial thermodynamic model. An example application of the model was conducted to investigate the impact of different metals on the PCT diagrams of a specific alloy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Sieun Chae, Logan Williams, Jihang Lee, John T. Heron, Emmanouil Kioupakis
Summary: Entropic stabilization is a strategy to create new oxide materials and functional properties through alloy composition. Understanding and designing these properties are challenging due to local disorder. The study investigates the influence of local configurational and structural disorder on vacancy formation and electrical properties, finding that strain and structural distortions affect vacancy formation and inhibit electrical conduction.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Engineering, Electrical & Electronic
Abderrazak Boutramine
Summary: This paper improves the understanding of the temperature, bowing parameter, and antimony composition effects on the band gap energy of InAs1-xSbx alloys. The study includes a broad temperature range and provides reasonable analysis. The results show that the band gap can be tuned by altering the stoichiometry, and the thermodynamic parameters exhibit a parabolic trend with Sb composition. The findings have implications for improving infrared photodetectors and designing optoelectronics devices.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
Renhai Wang, Yang Sun, Feng Zhang, Feng Zheng, Yimei Fang, Shunqing Wu, Huafeng Dong, Cai-Zhuang Wang, Vladimir Antropov, Kai-Ming Ho
Summary: In this study, we conducted a high-throughput screening on phonon-mediated superconductivity in a ternary metal diboride structure with alkali, alkaline earth, and transition metals. We identified 17 ground states and 78 low-energy metastable phases. Fast calculations of zone-center electron-phonon coupling revealed that 43 compounds have higher electron-phonon coupling strength than MgB2. An inverse correlation between energetic stability and electron-phonon coupling strength was discovered. We suggest synthesizing two phases, Li3ZrB8 and Ca3YB8, which exhibit reasonable energetic stability and superconducting critical temperature.
INORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Vishal Shivhare, Saveer Ahmad Khandy, Dinesh C. Gupta
Summary: In this study, the intrinsic properties of XTiBr3 (X = Rb, Cs) halide perovskites, including structural, mechanical, electronic, magnetic, thermal, and transport properties, were investigated using density functional theory simulations integrated into Wien2k. The structural stability was evaluated through structural optimizations, indicating that XTiBr3 (X = Rb, Cs) exhibits stable ferromagnetic behavior. The electronic properties were computed using the Generalized Gradient Approximation (GGA) and Trans-Bhala modified Becke Johnson (TB-mBJ) methods, revealing half-metallic behavior with metallic spin-up and semiconducting spin-down channels. The spin-polarized band structures showed a net magnetism of 2 mu B, demonstrating potential applications in spintronics. Additionally, mechanical stability and dynamical stability were characterized, and the transport and thermal properties were predicted.
SCIENTIFIC REPORTS
(2023)
Article
Nanoscience & Nanotechnology
Mingjun Yang, Haibo Shu, Pengtao Tang, Pei Liang, Dan Cao, Xiaoshuang Chen
Summary: This research presents a new strategy to tune the Curie temperature and electronic structures of a ferromagnetic CrBr3 monolayer by forming CrBr3/GaN van der Waals heterostructures. The combination of CrBr3 monolayer with N-terminated GaN nanosheets leads to enhanced FM coupling and self-doping effect, resulting in an increased Curie temperature. This work not only provides an efficient scheme to boost the Curie temperature of the CrBr3 monolayer, but also opens up a new route to realize nonvolatile van der Waals p-n junctions.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
Kaijie Wu, Yong He, Mengda Cui, Zhikai Yang, Yifang Yuan, Qiankun Zhao, Wenyu Peng
Summary: In this paper, we investigate the suppression of macroscopic polarization fields and alterations in phonon frequencies under strong electric fields in high-power III-nitride semiconductor devices. The vibration frequencies of the LO A1(LO) mode in 2H-GaN and 2H-AlN decrease by approximately 2 cm-1 and 3 cm-1, respectively. The simulation results are supported by Raman spectroscopy results of Si-doped 2H-GaN specimens. This study provides insights into the factors influencing phonon behavior and offers new methods for optimizing thermal regulation and dissipation in III-nitride semiconductor materials and devices.
RESULTS IN PHYSICS
(2023)
Article
Physics, Condensed Matter
Changwon Park
Summary: The patterns and periods of charge density waves (CDWs) in transition metal dichalcogenides have complex phase diagrams. Through calculations using an interatomic potential energy function model, it has been found that the CDWs exhibit various phase transitions depending on pressure, temperature, metal intercalation, or chalcogen alloying. The study also reveals the relationship between the CDW phase transitions and lattice anharmonicity.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Chao Zhang, Yangjie Wan, Wenjun Zou, Xin Shang, Yingbo Zhang
Summary: The composition optimization of Al-Zn-Mg-Cu alloys was systematically investigated through considering both precipitation strengthening and solid solution strengthening, based on thermodynamics and first-principles calculations. The equilibrium phase diagram of the alloy indicated the presence of five precipitates, with θ-Al2Cu and S-Al2CuMg identified as the dominant strengthening precipitates. By establishing supercell models and calculating the structural, elastic, and electronic properties, Al79Zn2Mg2Cu was determined to potentially exhibit the optimal mechanical properties.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
S. F. Marenkin, D. E. Korkin, M. Jaloliddinzoda, L. N. Oveshnikov, A. I. Ril, A. V. Ovcharov
Summary: In this study, we conducted complex studies on the properties and phase equilibria of the GaSb-GaMn system over a wide composition range. X-ray diffraction analysis revealed the formation of a stable monoclinic GaMn phase in the alloys synthesized at relatively low crystallization speeds. Energy dispersive X-ray spectroscopy confirmed the negligible mutual solubility of the components. Microstructural data and differential thermal analysis showed that the interaction in the GaSb-GaMn system exhibited eutectic behavior, with a eutectic composition of 45 mol.% GaMn and a melting temperature of 609 degrees C. This temperature is significantly lower than the reported peritectic melting temperature of GaMn, indicating the possibility of stabilizing the hard ferromagnetic L10-GaMn phase in the GaSb-GaMn system without compromising crystal quality.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
Lanchun Zhang, Ranyun Hu, Can Li, Yinyan Gong, Lengyuan Niu
Summary: The density functional theory calculations were used to investigate the Raman performances of stable CuAg and CuAu clusters for 4-NBT probe molecule. Suitable alloying designs in atomic level were found to reduce cost and enhance Raman signal of noble nanoparticles. The designed clusters exhibited enhanced Raman diffraction peak intensity beyond 11.0% compared to the 4-NBT molecule on the Ag4, Ag13 and Au13 clusters. This strategy could be applied to designing noble metal based surface-enhanced Raman materials with low cost and high enhancement ability by adjusting the atom site in atomic level.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Physics, Multidisciplinary
Elkenany B. Elkenany
Summary: This research utilized the empirical pseudo-potential method based on the virtual crystal approximation and incorporated the compositional disorder effect to study the physical properties of GaxIn1-xSb alloys. The study found the dependence of acoustic velocity and phonon frequencies on the Ga content, and also analyzed their behavior under pressure and temperature.
Article
Chemistry, Multidisciplinary
Jun-Ying Feng, Qian-Rui Huang, Ha-Quyen Nguyen, Jer-Lai Kuo, Takayuki Ebata
Summary: The infrared-vacuum ultraviolet spectroscopy was used to measure the C-H stretching vibrations of pyrimidine and pyrazine, and an anharmonic analysis with evaluation of QP at DFT level was carried out to interpret the F-R mode patterns.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Qian-Rui Huan, Yoshiyuki Matsuda, Riku Eguchi, Asuka Fujii, Jer-Lai Kuo
Summary: The vibrational spectra of methyl groups in different monomers were measured to analyze the complex features resulting from bend/umbrella-stretch Fermi resonance. CH3OH and CH3OCH3 exhibit more complex vibrational features compared to CH3SH and CH3SCH3, with multiple bands recorded and red-shifted C-H stretch fundamentals.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Harender S. Dhattarwal, Jer-Lai Kuo, Hemant K. Kashyap
Summary: Ether-based solvents and their fluorinated derivatives have shown remarkable ability in promoting the formation of a stable solid-electrolyte interphase (SEI) layer in lithium metal batteries. Molecular dynamics simulations reveal that in the Li [FSI]-FDMB system, the dissociation of solvent molecules reduces the stability near the lithium metal anode.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Review
Biochemistry & Molecular Biology
Jake A. Tan, Jer-Lai Kuo
Summary: In this study, the structures and spectral features of protonated noble gas clusters were investigated using a first principles approach. It was found that protonated noble gas monomers and dimers have a linear structure, while the trimers can have a T-shaped or linear structure. Additionally, interesting spectral features such as progression bands and Fermi resonance interactions were observed.
Article
Materials Science, Multidisciplinary
Sen Xu, Xiaofeng Fan, Changzhi Gu, Yunfeng Shi, David J. Singh, Weitao Zheng
Summary: This study used molecular dynamics simulations to investigate the fuzz growth mechanism on tungsten surfaces under helium particles irradiation, which is crucial for designing structural materials for the first wall. It was observed that helium clusters had the highest mobility at surface temperatures around 800 to 1800K, favoring the aggregation of large bubbles. The growth, rupture, and merging of helium bubbles were simulated to reproduce the formation of protrusions on the surface, which induced fuzz nanostructure formation. Shallow bubble bursts resulted in pinholes in the surface layer, while dislocation slip during the growth of deep bubbles played a key role in the morphology of surface protrusions.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Cheng-chau Chiu, Chung-Yu Wang, Bo-Jie Huang, Jer-Lai Kuo
Summary: We use periodic DFT calculations to study 3d transition metal dihalide monolayers in H- and T-phase. By analyzing the phonon dispersion, we identify possible stable structures and explain trends in the predicted electronic properties. Despite their simple geometric structures, the associated electronic and magnetic properties are not easily understood due to inconsistent results and differences in relative energy between electronic states.
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Pei-Kang Tsou, Hai Thi Huynh, Huu Trong Phan, Jer-Lai Kuo
Summary: Understanding the mechanism of collision-induced dissociation in mono-saccharides is challenging due to their high structural diversity. A three-step search scheme with the assistance of neural network potential was proposed to find the transition state from a large number of conformers. The scheme was applied to study the CID reactions in eight types of aldohexose pyranoses and found around 5200 transition states with a mean absolute error of energy less than 4 kJ mol(-1) using the constructed neural network potential.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Huu Trong Phan, Pei-Kang Tsou, Po-Jen Hsu, Jer-Lai Kuo
Summary: Sampling the conformational space of monosaccharides is crucial for interpreting experimental measurements, and a neural network potential (NNP) can improve the accuracy of the computational approach. By training the NNP based on density functional calculations, we obtained a better description of certain aldohexoses. An active learning scheme further enhanced the accuracy of the NNP and enabled the identification of thousands of distinct local minima.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Tianyi Xu, Dongxu Jiao, Manman Liu, Lei Zhang, Xiaofeng Fan, Lirong Zheng, Weitao Zheng, Xiaoqiang Cui
Summary: In this study, a Ni active center coordination reconstruction method is designed and implemented by multidimensional modulation of phase transition, iodine coordination, and vacancy defects, resulting in the successful synthesis of Ni5P4-xIx/Ni2P nanocorals. These nanocorals exhibit outstanding bifunctional catalytic activity with overpotentials of 46mV and 163mV for hydrogen evolution reaction and oxygen evolution reaction, respectively. The novel coordination environment is revealed by electron paramagnetic resonance spectroscopy and extended X-ray absorption fine structure spectroscopy. The study proposes a 4D integrated material design strategy for water-splitting catalysts and provides new perspectives for the research of novel catalysts.
Article
Chemistry, Physical
Jun-Ying Feng, Yuan-Pern Lee, Po-Jen Hsu, Jer-Lai Kuo, Takayuki Ebata
Summary: The structures of (pyrazine)2 and (pyrazine)(benzene) hetero-dimer in a supersonic beam were investigated. The most stable structures for both dimers were identified as the cross-displaced K-K stacked structure. The analysis of the infrared spectra and quantum-chemical calculations confirmed the coexistence of multiple isomers in the supersonic jet.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Nanoscience & Nanotechnology
Yu Zhang, Xingjia He, Manman Liu, Kan Zhang, David J. Singh, Xiaofeng Fan, Mao Wen, Weitao Zheng
Summary: By introducing atomic-level dispersed Au atoms into the TaC/a-C nanocomposite structure, a novel scheme for achieving superlubricity-protective bifunction is demonstrated. This results in the in-situ formation of TaC@GLC nanoscrolls during the sliding process, leading to robust macroscopic superlubrication with a friction coefficient of approximately 0.002 and an ultra-low wear rate of approximately 8.80 x 10 10 (mm(3)/Nm).
SCRIPTA MATERIALIA
(2023)
Article
Materials Science, Multidisciplinary
Sen Xu, Xiaofeng Fan, Changzhi Gu, Weitao Zheng, David J. Singh
Summary: Understanding the effects of heavy ion irradiation on the tensile properties of metals at the nanoscale is crucial for the development of nanomechanical and other nanodevices. This study found that heavy ion irradiation caused gold nanocrystalline films to become less ductile and more prone to fracture, due to the convergence of grain boundaries to the surface crater. However, for porous films with micropores in the grain boundaries, irradiation resulted in film hardening and increased ultimate tensile strength.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Physical
Jake A. A. Tan, Rona F. Barbarona, Jer-Lai Kuo
Summary: In this study, the vibrational structure of N2H+Ng (Ng = {He, Ne, Ar, Kr, Xe, and Rn}) was investigated using reduced-dimensional calculations. It was found that the vibrational coupling in N2H+ can be controlled by tagging it with different noble gases, resulting in interesting anharmonic effects such as Fermi resonance and combination bands. The comparison of the vibrational spectra revealed a transition of .H+ from an Eigen-like to a Zundel-like state. Additionally, the binding energies for the elimination of Ng in N2H+Ng were determined.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Materials Science, Multidisciplinary
Nan Wu, Xiaofeng Fan, David J. Singh, W. T. Zheng
Summary: It is found that the novel penta-Sb2X (X = Si, Ge, Sn) 2D materials exhibit excellent thermoelectric properties, which can improve the efficiency of thermoelectric devices. Sb2Si shows remarkable electrical conductivity and electron mobility, while Sb2Ge and Sb2Sn have low lattice thermal conductivity. Optimized carrier concentration leads to high values of the figure of merit, ZT. Experimental investigation of the semiconducting and thermoelectric properties of these materials is suggested.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Minggang Xie, Chunguang Li, Siyuan Ren, Yue Ma, Xiaobo Chen, Xiaofeng Fan, Yu Han, Zhan Shi, Shouhua Feng
Summary: Organic-inorganic hybrid materials have great potential in commercial energy storage and conversion. This study developed an advanced hybrid material through a facile synthetic strategy, and demonstrated its excellent performance in charge transfer and cycling stability.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
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)
