Article
Materials Science, Ceramics
Rahul Jayan, Aniruddh Vashisth, Md Mahbubul Islam
Summary: In this study, the structural, elastic, and electronic properties of various pristine and oxygen-functionalized double transition metal MXenes were investigated using first-principles-based density functional theory calculations. The results show that the oxygen-functionalized MXenes exhibit improved elastic and electronic properties. This study provides guidance for future investigations on the mechanical properties of double transition metal MXenes for their targeted applications in structural nanocomposites.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Engineering, Chemical
Jianxiong Kang, Yanni An, Jiwei Xue, Xiao Ma, Jiuzhou Li, Fanfan Chen, Sen Wang, He Wan, Chonghui Zhang, Xianzhong Bu
Summary: The electronic structure of the galena surface was investigated using first-principle calculation. The results showed that galena is a p-type semiconductor with a direct band gap. During the formation of galena, the 3p orbital of S and the 6p orbital of Pb played a primary role. Additionally, the surface properties of galena were influenced by the transfer of electrons from the 6p orbital of Pb to the 3p orbital of S.
Article
Nanoscience & Nanotechnology
Jia-Bin Fang, Shao-zhong Chang, Qiang Ren, Tao-qing Zi, Di Wu, Ai-Dong Li
Summary: This study explores the use of titanicone coating prepared by molecular layer deposition as a solid electrolyte interphase layer for silicon anodes, aiming to enhance the performance of lithium-ion batteries. The optimized titanicone-coated anode shows high cycling stability and excellent rate performance, indicating the potential for next-generation lithium-ion batteries.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Computer Science, Artificial Intelligence
Johannes Gedeon, Jonathan Schmidt, Matthew J. P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros, Miguel A. L. Marques
Summary: This article presents a solution to the problems in density functional theory, namely the explicit dependency of the functionals on the particle number and the derivative discontinuity at integer particle numbers. They propose training a neural network as a universal functional that exhibits piece-wise linearity between integer particle numbers and reproduces the derivative discontinuity of the exchange-correlation energy.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2022)
Article
Nanoscience & Nanotechnology
Gabor Csiszar, Robert Lawitzki, Christopher Everett, Guido Schmitz
Summary: Single-crystalline niobium pentoxide nanowires were synthesized by thermal oxidation of niobium substrates in mild vacuum, with amorphous Al2O3 shells of varying thicknesses deposited on top of the wires. The Young's modulus of the core-shell nanowires changed after adding the Al2O3 shell, with different effects observed depending on the thickness of the shell. This change in Young's modulus is likely associated with the structural disordering of the Al2O3 shell.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Meiyi Jiang, Kun Yang, Hongjing Yu, Li Yao
Summary: Through density functional theory calculations, the effects of different metal oxides adsorbed on the anatase TiO2 (101) surface were studied, indicating that a small amount of CuO increases the reactivity of the catalyst, but the overall catalytic effect is inferior to those with FeO or MnO. Catalysts containing FeO are more stable than those with only CuO or MnO, with higher FeO adsorption ratio leading to increased stability of the catalyst structure.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Environmental Sciences
Abderrahim Khtibari, Said El Ouahbi, Abderrazak En-Naji, Abdelkrim Kartouni, Mohamed El Ghorba
Summary: The demand for polymers has been increasing over the past decade due to their unique properties. This has led mechanical engineers to study material damage problems, as partial or total ruptures resulting from these problems often cause accidents. This paper investigates the impact of strain rate on the damage of chlorinated polyvinyl chloride compounds through tensile tests conducted at different strain rates. Two damage models are developed based on the concept of stress, which enable the description and prediction of the mechanical behavior and damage development of chlorinated polyvinyl chloride.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Spectroscopy
Yi-Wei Fan, Huai-Qian Wang, Hui-Fang Li
Summary: The study on hydrated clusters Co(H2O)(n)(-) in gas phase using DFT coupled with stochastic kicking method reveals that the global minimum structure of Co(H2O)(n)(-) exhibits a low-symmetry pattern. The Co- ion tends to be located at the vertex site of the water molecular clusters to reduce repulsion with O atom. These results demonstrate that the formation of these low-lying isomers is determined by the delicate balance between ion-water and water-water interactions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Materials Science, Multidisciplinary
Shamik Chakrabarti, Arvind Singh, A. K. Thakur
Summary: The potential of monoclinic Li3Co2SbO6 as a lithium-ion battery electrode material was studied using density functional theory (DFT). Li3Co2SbO6 crystallizes in space group C2/m (space group number 12). The deintercalation process can proceed in two different ways: Li3→Li1→Li0 and Li3→Li2→Li0. However, there is no phase change with Li2→Li1 due to its unique structural arrangements. The formation energies of Li2Co2SbO6 and LiCo2SbO6 were evaluated and found to be 0.0462 eV and 0.025 eV, respectively, suggesting that it may not be possible to extract all Li+ ions from pristine Li3Co2SbO6. The electronic band gap of Li3Co2SbO6 (-3.28 eV) is lower than that of LiFePO4. A stable voltage plateau of -4.1 V was achieved for the extraction of multiple Li+ ions from Li3Co2SbO6. Additionally, a 2D diffusion path with a path length of -3.1 A was identified in Li3Co2SbO6. It is possible that Li3Co2SbO6 may exceed the efficiency of LiFePO4 if multiple Li+ ions can be extracted from it.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Marie Dumaz, Camila Romero-Bohorquez, Donald Adjeroh, Aldo H. Romero
Summary: With the increasing number of scientific papers, it becomes difficult for researchers to keep up with recent articles in their field. In this study, a new unsupervised method using topic modeling is proposed to classify publications, with a focus on Density Functional Theory (DFT). By analyzing word similarity, the method attributes each publication to a specific topic and provides interesting observations on connections between topics and publishers, journals, country or year of publication. This approach is general and can be applied to analyze publication and citation trends in other areas of study beyond DFT.
SCIENTIFIC REPORTS
(2023)
Article
Physics, Multidisciplinary
Tomasz Maciazek
Summary: The reduced density matrix functional theory is a powerful tool for studying properties of ground states of strongly interacting quantum many body systems, especially Bose-Einstein condensation and systems of strongly correlated electrons. It has been shown that the density functional in these systems exhibits a repulsive gradient, known as the Bose-Einstein condensation force, which is universal for different types of pair-interaction and non-homogeneous gases. The theory has also been extended to fermionic systems, showing the existence of a similar repulsive gradient in the fermionic RDMFT.
NEW JOURNAL OF PHYSICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Aleksei Ivanov, Elvar O. Jonsson, Tejs Vegge, Hannes Jonsson
Summary: This paper presents an energy minimization approach for density functional calculations of electronic systems using exponential transformation and optimization of skew-Hermitian matrix elements, which outperforms the self-consistent field method and is particularly suitable for systems with fractional orbital occupation.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Computer Science, Interdisciplinary Applications
Yixiao Chen, Linfeng Zhang, Han Wang, E. Weinan
Summary: DeePKS-kit is an open-source software package for developing machine learning based energy and density functional models. It supports multiple methods and provides simple and customized tools. The paper also provides an example of developing a chemically accurate model for water clusters.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
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
Engineering, Chemical
Zhonglin Dong, Tao Jiang, Bin Xu, Hong Zhong, Bangsheng Zhang, Guiqing Liu, Qian Li, Yongbin Yang
Summary: The electronic structure and flotation properties of tetrahedrite were systematically studied in relation to four typical natural impurities using density functional theory. It was found that iron impurity increases the difficulty of tetrahedrite's separation from other sulfides, while zinc, arsenic, and silver impurities have varying effects on the flotation properties of tetrahedrite.
MINERALS ENGINEERING
(2021)
Article
Energy & Fuels
Ayat Gharehghani, Alireza Kakoee, Amin Mahmoudzadeh Andwari, Thanos Megaritis, Apostolos Pesyridis
Summary: Reactivity control compression ignition engines have shown suitable abilities in emission reduction and high thermal efficiency. Different direct fuel injection strategies were studied, with single injection demonstrating higher efficiency compared to split injection. Changes in start of injection affect combustion characteristics, with more advanced injections leading to earlier start of combustion.
Article
Materials Science, Multidisciplinary
S. Memarzadeh, M. Rezaee Roknabadi, M. Modarresi, A. Mogulkoc, A. N. Rudenko
Summary: The study focuses on the origin of in-plane ferromagnetism in monolayer VSe2, showing a transition to a ferromagnetic state under moderate charge doping and revealing long-range magnetic order above 300 K. This suggests the possibility of controllable manipulation of magnetic properties in experimentally available samples.
Article
Polymer Science
Najmeh Delavari, Johannes Gladisch, Ioannis Petsagkourakis, Xianjie Liu, Mohsen Modarresi, Mats Fahlman, Eleni Stavrinidou, Mathieu Linares, Igor Zozoulenko
Summary: Through a combination of experiments and simulations, the study revealed significant morphological and mass changes in the PEDOT:Tos film during oxidation/reduction processes, confirming the replacement of tosylate by chloride ions. The relative mass change between the most oxidized and reduced states was around 10-14%, and the overall material loss during voltammetry cycles indicated that a portion of the material expelled during reduction did not return during subsequent oxidation. This research provides crucial insights into the molecular processes underlying the redox process of PEDOT:Tos film, essential for improving and evaluating the performance of bioelectronic devices.
Article
Energy & Fuels
Alireza Kakoee, Ayat Gharehghani, Mohsen Mostafei
Summary: In this study, a chemical kinetic mechanism of biodiesel/natural gas was obtained by merging a reduced detailed mechanism of biodiesel with natural gas GRI-Mech 3.0 mechanism. The results of simulations for ignition delay and flame speed showed high accuracy and low error rate, indicating the feasibility of the proposed mechanism.
Article
Materials Science, Multidisciplinary
M. Azmoonfar, M. R. Roknabadi, M. Modarresi, A. Mogulkoc
Summary: In this study, we investigated the electronic, magnetic, and thermal properties of two-dimensional binary MnX2 and Janus MnXX' monolayers using first-principles and anisotropic Heisenberg models. The monolayers exhibit stable ferromagnetic ground state with strength of magnetic anisotropy determined by the type of chalcogen atoms. The spin-polarized electronic structure depends strongly on the chalcogen atoms, ranging from semiconductor to metallic states. The dispersion relation of magnetic excited states was obtained using the linear order Holstein-Primakoff transformation. The Curie temperature was found to be high for Mn dichalcogenides, and the phonon and magnon contributions to the heat capacity were estimated at low temperature.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
A. Nayamadi Mahmoodabadi, M. Modarresi, M. Rezaee Roknabadi, A. Mogulkoc
Summary: Low-dimensional materials have provided new opportunities for emerging science and technological applications. The discovery of two-dimensional monolayers with long-range magnetic order has attracted significant attention. The challenge lies in effectively exploring different magnetic configurations in these 2D materials. However, the computational cost of analyzing a large number of compounds at the ab initio level is prohibitively high. To address this, a practical approach combining density functional theory and machine learning techniques is utilized. The results demonstrate the dependence of electronic screening and magnetic transition temperature in 2D monolayers on the type of non-magnetic ligand atoms.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Y. Mogulkoc, H. E. Guler, B. N. Tokmakci, R. Caglayan
Summary: In this study, the optoelectronic properties of heterobilayers formed with monolayer SiGe and Janus Ga2SeTe have been investigated using first principles calculations. It was found that the Dirac cone of monolayer SiGe was preserved in both pristine and strained heterobilayers. The Schottky barrier height of the SiGe/Ga2SeTe heterobilayer was initially n-type and became p-type or ohmic contact under strain. Three twisted heterobilayer systems were also examined, and the interlayer misorientation was determined. In the presence of tensile or compressive strains, the imaginary part of the dielectric function spectrum slightly shifted to the infrared or ultraviolet regions, respectively.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Yusuf Zuntu Abdullahi, Ali Bakhtatou, Yesim Mogulkoc, Fatih Ersan
Summary: In this study, we investigated the electronic, mechanical, and vibrational properties of Pb1-xSnxO monolayer alloys and Janus PbSnO monolayer using first-principles calculations. It was found that the band gap values of the materials can be tuned by varying the host atom composition by foreign atoms. The non-linearity in the band gap values is attributed to electronegativity and atomic radius differences between Pb and Sn atoms. Our theoretical predictions will guide the experimental realization of these monolayer alloys for various applications.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Physics, Condensed Matter
Y. Zengin, R. Caglayan, Y. Mogulkoc
Summary: First-principles electronic structure calculations under DFT were performed to investigate the gas detection capabilities of the 2D Janus SnSSe monolayer for CO, NO, NO2, NH3, and O2, considering different sites. By including van der Waals interactions, it was found that NO, NO2, and NH3 can strongly adsorb onto the SnSSe monolayer with large adsorption energies. The variation of electronic structures and partial density of states were discussed. Therefore, our results provide a theoretical basis and important explanation for the potential applications of SnSSe monolayer in gas sensing.
COMPUTATIONAL CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
S. Memarzadeh, R. Caglayan, Y. Mogulkoc, M. Modarresi, A. Mogulkoc
Summary: We studied the magnetic phase transition at finite temperatures in hexagonal MnX (X = N, P, As, and Sb) monolayers using first-principles calculations and the second-order Holstein-Primakoff approximation of the anisotropic Heisenberg model. The Curie temperature of MnX monolayers depends on their atomic structures, with the MnN monolayer having a magnetic easy axis out of the plane and the other three (MnP, MnAs, and MnSb) monolayers having an in-plane easy axis with a close-to-zero Curie temperature. The inclusion of magnon-magnon interaction decreases the Curie temperature by softening the magnetic excitation energy and reducing the magnon energy gap at the I' point, which is crucial for the long-range magnetic order at finite temperatures in two-dimensional monolayers.
Article
Materials Science, Multidisciplinary
N. Fathizadeh, M. Modarresi, M. R. Roknabadi, J. Pawlowski, A. Mogulkoc
Summary: In this study, the room-temperature long-range antiferromagnetic order in the Fe2C monolayer was investigated using first-principles calculations and Green's function analysis. The Fe2C monolayer was found to be a semimetal with out-of-plane antiferromagnetic order between two Fe planes. By calculating the temperature-dependent antiferromagnetic magnon energy and spin correlation function, the sublattice magnetization and magnetic phase transition in monolayer Fe2C were evaluated. Furthermore, the effects of an external magnetic field on the antiferromagnetic Fe2C monolayer along the easy axis were investigated, revealing phase transitions from antiferromagnetic to spin-flop and spin-flop to paramagnetic at low temperatures. The Neel temperature and critical values of the magnetic field strength for these transitions were also estimated.
Article
Chemistry, Physical
R. Caglayan, Y. Mogulkoc, A. Mogulkoc, M. Modarresi, A. N. Rudenko
Summary: In this study, the absorption of F and Cl on ferromagnetic monolayer CrN was investigated using first-principles calculations. It was found that the magnetic properties of CrN can be altered after the adsorption of F and Cl, opening a route to the detection of these gases using magnetic or optical measurements.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Mohsen Modarresi, Igor Zozoulenko
Summary: Poly(3,4-ethylenedioxythiophene) : polystyrene sulfonate (PEDOT : PSS) is one of the most important conducting polymers, and its electrical conductivity can be significantly enhanced by solvent treatment and pi-pi stacking.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
R. Caglayan, H. E. Guler, Y. Mogulkoc
Summary: Two-dimensional materials have great potential in nanodevice applications but also have limitations. The increasing demand for novel two-dimensional materials has accelerated heterostructure studies. This paper investigates the effects of an external electric field and strain on a silicene/Ga2SeS heterostructure, finding that the device performance can be adjusted by tuning Janus 2D materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(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)
