Article
Chemistry, Physical
Zhiyang Liu, Tanveer Hussain, Amir Karton, Suleyman Er
Summary: This study investigates the hydrogen storage properties of lightweight metal functionalized r(57) haeckelite sheets using density functional theory (DFT) calculations. It demonstrates that decorating the haeckelite sheets with alkali and alkaline-earth metals can improve hydrogen storage capacity, while in-plane substitution of carbons with boron atoms enhances adsorption thermodynamics. The electrostatic nature of interactions between H-2 molecules and protruding metal atoms on 2D haeckelite sheets is confirmed through electron localization functions and atomic charges analysis.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Brahamananda Chakraborty, Pranoy Ray, Nandini Garg, Srikumar Banerjee
Summary: Titanium-modified Psi-Graphene has been shown to have high stability, 100% recyclability, and high hydrogen storage capacity with suitable desorption temperature, making it a potential material for hydrogen storage in the future clean, green hydrogen economy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Monika Rani, Kishor Kumar, Sunil Kumawat, Amit Soni, Jagrati Sahariya, Gunjan Arora, B. L. Ahuja
Summary: The electronic structure and momentum densities of three possible phases (α, β, and γ) of LiAlH4, a hydrogen storage material, were investigated using the LCAO scheme within the DFT framework. The computed energy bands and density of states revealed that all three phases possessed wide band gaps ranging from 3.59 to 6.64 eV. Experimental Compton profile measurements were performed on the most stable α-phase and compared with theoretical calculations using different exchange and correlation potentials, showing good agreement with the B3LYP hybrid functional-based CP. The analysis of Mulliken's population and valence electron charge density indicated that the ionic character followed the descending order of γ-phase > α-phase > β-phase. Additionally, the electronic and optical response of LiAlH4 were computed using the mBJ scheme of FP-LAPW method, suggesting its use as an absorptive material for ultraviolet radiations. The bonding nature of the Al-H bond and Li+-[AlH4]? was also elucidated using the electron localization function.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Antara Vaidyanathan, Vaibhav Wagh, Chandra Sekhar Rout, Brahmananda Chakraborty
Summary: Using Density Functional Theory (DFT) simulations, this study investigated the hydrogen storage capability in zirconium-doped 2D CTF-1, finding the system to be stable and capable of high-capacity H-2 storage. It is proposed that zirconium-doped 2D CTF-1 could serve as a potential H-2 storage device.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Hai-Ru Li, Ceng Zhang, Wan-Biao Ren, Ying-Jin Wang, Tao Han
Summary: Based on density functional theory, this paper investigates the electronic properties and hydrogen storage properties of M2B7 (M = Be, Mg, Ca) clusters systematically. It is found that the global minimal structures of Be2B7, Mg2B7, and Ca2B7 are heptagonal biconical structures, with the alkaline earth metals located at the top. The M2B7 clusters exhibit good hydrogen storage capabilities, exceeding the hydrogen storage target set by the US Department of Energy in 2017. The clusters can achieve reversible adsorption of H2 molecules at normal temperature and pressure, making them a promising new nano hydrogen storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Engineering, Electrical & Electronic
Arvind Kumar, Manish Kumar, R. P. Singh
Summary: The double perovskite oxide Ba2YbTaO6 (BYT) exhibits half-metallic ferromagnetic properties and shows significant potential for applications in UV-based opto-electronic devices and spintronic devices.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Chemistry, Physical
Pengcheng Li, Jutao Hu, Gang Huang, Jianwei Zhang, Weidu Wang, Chengxiang Tian, Haiyan Xiao, Xiaosong Zhou, Huahai Shen, Xinggui Long, Shuming Peng, Xiaotao Zu
Summary: This study investigates the electronic structure, activation, and kinetic properties of TiZrHfMoNb high-entropy alloy doped with active metals. The results demonstrate that electron transfer occurs between active metal atoms and other metal atoms, leading to the destabilization of the surface oxide and improved activation performance. It is believed that this electron transfer process optimizes the electron density of interstitial sites, allowing for increased hydrogen storage capacity. This research provides new insights into the hydrogen storage properties of high-entropy alloys and highlights the potential for further increasing the storage capacity through doping.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Ankita Jaiswal, Rakesh K. Sahoo, Shakti S. Ray, Sridhar Sahu
Summary: The study investigated the hydrogen storage properties of alkali-metal decorated silicon clusters using density functional theory (DFT). The results showed that the clusters can adsorb a significant amount of hydrogen, surpassing the target gravimetric density of 5.5 wt% set by US-DoE.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Materials Science, Multidisciplinary
Pooja K. Joshi, Kishor Kumar, Deepika Mali, Gunjan Arora, Lekhraj Meena, B. L. Ahuja
Summary: Electronic structures and theoretical momentum densities of LiNbO3 and LiTaO3 were analyzed using the LCAO scheme, with various density functionals applied to calculate energy bands and density of states. The WC1LYP hybrid functional showed better agreement with experimental data and was recommended for use in ferroelectrics. Additionally, covalent character differences between LiNbO3 and LiTaO3 were observed through electron density analysis.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Changsheng Qin, Hui Wang, Jiangwen Liu, Liuzhang Ouyang, Min Zhu
Summary: Alloying ZrFe2 with Y can enhance the hydrogen storage capacity of the Zr-Y-Fe-H system, although it may worsen some properties. Zr0.8Y0.2Fe2 exhibits a dissociation pressure suitable for high-pressure hydrogen storage applications at 298 K.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Yonggang Wu, Jihua Zhang, Bingwei Long, Hong Zhang
Summary: In this study, the stability of various surface terminations for Bi2WO6 (001) surface was investigated using density functional theory approaches. It was found that five terminations can be stabilized under certain thermodynamic conditions, with O-W termination showing enhanced visible light absorption. Additionally, significant differences in work functions were observed for different surface terminations, suggesting the potential for controlling Z-scheme heterostructures of Bi2WO6-based materials.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Rui Shi, Haoxing Yan, Jiguang Zhang, Haiguang Gao, Yunfeng Zhu, Yana Liu, Xiaohui Hu, Yao Zhang, Liquan Li
Summary: A simple, cost-effective method of water treatment is proposed to produce highly reactive and air-stable bulk Mg-Ni-based hydrides in this study. The method can significantly decrease the dehydrogenation temperature and allow the hydrides to be stored under ambient conditions without losing activity, providing an alternative approach to design low-cost, highly active metal hydrides.
Article
Chemistry, Multidisciplinary
Hongni Zhang, Wenzheng Du, Jianjun Zhang, Rajeev Ahuja, Zhao Qian
Summary: The potentials of two-dimensional Ti2N and its derivatives for harmful nitrogen-containing gas adsorption and sensing applications are explored in this work. The Ti2NT2 materials show good adsorption performance and response time towards NCGs, making them promising sensing materials for gas applications.
Article
Chemistry, Physical
Heera T. Nair, Prafulla K. Jha, Brahmananda Chakraborty
Summary: The hydrogen storage capacity of zirconium doped psi-graphene was investigated using Density Functional Theory, and the structural stability of the system was verified through ab-initio Molecular Dynamics simulations. The results demonstrate that the system exhibits excellent hydrogen storage performance and can serve as a stable and recyclable hydrogen storage medium.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Yafei Zhang, Pingping Liu, Xiaoling Zhu
Summary: The H-2 adsorption characteristics of Li-decorated siliconene were predicted using DFT, showing that double-sided siliconene can store up to 12 H(2) molecules and release them gradually at a suitable desorption temperature of 281 K, making it a promising candidate for hydrogen storage applications.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Physics, Applied
Jing Li, Wenqiang Liu, Wenhan Zhou, Jialin Yang, Hengze Qu, Yang Hu, Shengli Zhang
Summary: A dipole-engineering strategy is proposed to regulate the electronic contact properties of a 2D polar SbX and graphene van der Waals interface. The dipole and its associated potential step are found to be responsible for the regulating effect. Furthermore, an optoelectronic field-effect transistor is designed, which exhibits considerable responsivity and external quantum efficiency.
PHYSICAL REVIEW APPLIED
(2022)
Article
Engineering, Electrical & Electronic
Yuanyuan Tai, Xinyan Xia, Min Xie, Xinwei Guo, Lili Xu, Yong Huang, Jialin Yang, Chuyao Chen, Jingwen Zhang, Shengli Zhang
Summary: By using density functional theory, this study investigated the electronic and adsorption properties of pristine and doped PdSe2 monolayers (doped with B, N, Al, P) for NO2 sensing. It was found that the doped systems showed enhanced adsorption energy for NO2 compared to the pristine PdSe2 monolayer. Chemisorption was observed for Al and P-doped systems, while physisorption occurred for B and N-doped systems. Doping significantly prolonged the recovery time of the monolayer.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Lili Xu, Haifeng Zheng, Bo Xu, Gaoyu Liu, Shengli Zhang, Haibo Zeng
Summary: We propose a strategy to inhibit nonradiative recombination in the hole transport layer (HTL) by introducing electron-donating groups to enhance conjugation effect and electron cloud density in 2D triphenylamine polymers. Nonadiabatic molecular dynamics calculations confirm that conjugated systems with electron-donating groups exhibit smaller energy level oscillation compared to those with electron-absorbing groups. Further investigation reveals that the introduction of low-frequency phonons in electron-donating group systems shortens nonadiabatic coupling and inhibits nonradiative recombination. These electron-donating groups can decrease the valence band maximum of 2D polymers and promote hole transport. Our study presents a new design strategy to suppress nonradiative recombination in HTL for efficient perovskite optoelectronics.
Article
Nanoscience & Nanotechnology
Xiufeng Song, Yuxuan Jian, Xusheng Wang, Jiawei Chen, Qingsong Shan, Shengli Zhang, Zhanyang Chen, Xiang Chen, Haibo Zeng
Summary: Perovskites have great potential for use in photodetectors due to their exceptional electrical and optical properties. By integrating two-dimensional materials with perovskites, it is possible to achieve excellent optoelectrical properties by utilizing the high carrier mobility of the 2D materials and strong light absorption of perovskite. In this study, a photodetector based on the WTe2/CsPbI3 heterostructure is demonstrated. The WTe2/CsPbI3 heterojunction facilitates efficient charge transfer, leading to quenching and shortened lifetime of photoluminescence for CsPbI3 perovskite. Coupling with WTe2 significantly improves the photoresponsivity of the CsPbI3 photodetector due to the high-gain photogating effect. The WTe2/CsPbI3 heterojunction photodetector exhibits a large responsivity of 1157 A W-1 and a high detectivity of 2.1 x 10(13) Jones, paving the way for high-performance optoelectronic devices based on 2D materials/perovskite heterojunctions.
Article
Materials Science, Multidisciplinary
Min Xie, Xinyan Xia, Yuanyuan Tai, Xinwei Guo, Jialin Yang, Yang Hu, Lili Xu, Shengli Zhang
Summary: In this study, we used the first-principles method to calculate the band gap and mobility of the two-dimensional pentagonal MX2. The results of the Heyd Scuseria Ernzerhof (HSE06) hybrid functional calculation showed that the 2D pentagonal MX2 is an indirect bandgap semiconductor with a band gap ranging from 1.86 eV to 3.01 eV. The study also revealed that the 2D pentagonal MX2 has anisotropic characteristics in terms of effective mass and carrier mobility, with PtS2 exhibiting the highest hole mobility (5009.42 cm2 V-1 s-1). These findings indicate that the 2D pentagonal MX2 semiconductor has great potential for application in electronic devices.
Article
Nanoscience & Nanotechnology
Shuai Zhang, Linxiang Yang, Gaoyu Liu, Shengli Zhang, Qingsong Shan, Haibo Zeng
Summary: In this research, an ultrathin indium sulfide shell was constructed on the surface of Zn-Ag-In-Ga-S quantum dots to effectively eliminate electron vacancies and enhance the photoluminescence quantum yield. The optimized structure also alleviated lattice distortion and achieved a more balanced carrier distribution within the quantum dots. Based on these improvements, red quantum dot light-emitting diodes with the highest external quantum efficiency were achieved.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Electrical & Electronic
Hengze Qu, Shengli Zhang, Haibo Zeng
Summary: This study demonstrates that 2D lateral MSi2N4 heterostructures can break through the thermionic limitation, enabling the production of sub-thermionic rectifier diodes and field-effect transistors. These findings provide new opportunities for overcoming power consumption challenges in next-generation electronics.
IEEE ELECTRON DEVICE LETTERS
(2023)
Article
Engineering, Electrical & Electronic
Jialin Yang, Wenhan Zhou, Chuyao Chen, Jingwen Zhang, Hengze Qu, Xiaojia Yuan, Zhenhua Wu, Haibo Zeng, Shengli Zhang
Summary: In this study, a novel contact strategy using type-III heterostructures as electrodes and two 2-D materials as channels was proposed to achieve low-resistance contacts. The results showed that Ohmic contacts can be achieved in both n-and p-type devices in different systems.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2023)
Article
Chemistry, Physical
Wei Wang, Qinyang Sheng, Guowei Zhi, Yuan Zhao, Ruiyang Qu, Luanhong Sun, Shengli Zhang
Summary: By adding CdS, the performance of heterojunction photocatalyst can be improved, the carrier recombination rate can be reduced, and the photocatalytic degradation activity can be enhanced. The addition of CdS also changes the charge transfer mechanism and raises the energy level of photoelectrons, resulting in a certain photocatalytic hydrogen evolution capacity.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Xiangyu Guo, Shengli Zhang, Liangzhi Kou, Chi-Yung Yam, Thomas Frauenheim, Zhongfang Chen, Shiping Huang
Summary: In this study, a data-driven framework was developed to explore potential 2D materials with high electrocatalytic activity and stability for oxygen electrocatalysis. Through comprehensive evaluation of over 6300 materials, 1411 candidates were identified, and further computational analysis revealed the possible dissolution and oxidation of active materials under reaction conditions. Based on these findings, 24 ORR catalysts and 2 OER catalysts with superior activity and stability were screened out, providing a pathway for designing high-performance electrocatalysts for practical applications.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
Article
Chemistry, Physical
Lijun Xu, Guohui Zhan, Kun Luo, Fei Lu, Shengli Zhang, Zhenhua Wu
Summary: Researchers conducted first-principles calculations and found an ohmic contact and a low van der Waals barrier in the C-31/MoS2 heterostructure. This finding provides a promising new contact metal material for two-dimensional nanodevices based on MoS2.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
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
Chemistry, Physical
Lihong Zhang, Xiangyu Guo, Shengli Zhang, Thomas Frauenheim, Shiping Huang
Summary: This study reports a new type of double atom catalysts (HDACs) for the hydrogen evolution reaction (HER). By introducing nonmetal atoms near the metal sites, unique charge communication is enabled, leading to different catalytic activity compared to single atom counterparts. Machine learning analysis identifies key characteristics affecting catalytic activity and establishes a predictable framework for fast screening of unknown HDACs.
ADVANCED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Lili Xu, Lei Zheng, Yu Jing, Xiangyu Guo, Xuemin Hu, Bo Xu, Shengli Zhang
Summary: This study conducted high-throughput calculations to find new candidate materials for the electron transport layer of high-performance perovskite light-emitting diodes. Among the identified candidates, 2D Tp-DAAQ and 2D Tp-DABDA with electron-accepting substituents showed the most promising performance.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Nanoscience & Nanotechnology
Xinwei Guo, Xuemin Hu, Shuyu Zhang, Jialin Yang, Chuyao Chen, Jingwen Zhang, Hengze Qu, Shengli Zhang, Wenhan Zhou
Summary: The advantages of 2D material Be2C in alleviating the issues of short-channel effect and power dissipation in field-effect transistors (FETs) are discussed in this study. The investigation reveals that Be2C has planar anticonventional bonds and a direct bandgap, and its p-type FETs can achieve remarkable performance, exceeding the demands of the International Roadmap for Devices and Systems. The findings demonstrate the tremendous potential of 2D Be2C for the next generation of high-performance and low-power electronics applications.
ACS APPLIED MATERIALS & INTERFACES
(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)
