Article
Physics, Applied
Nan Feng, Yunzhe Tian, Jian Han, Zhenfa Zheng, Aolei Wang, Qijing Zheng, Jin Zhao, Ke Bi, Ben Xu
Summary: The study found that the out-of-plane phonon of hBN strongly couples with the WSe2 out-of-plane A(1)' phonon at the interface, enhancing the electron-phonon interaction and accelerating the electron-hole recombination dynamics.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Sanni Kapatel, C. K. Sumesh
Summary: Optoelectronic devices based on two-dimensional transition metal dichalcogenides (2D-TMDC) are of great interest due to their broadband photo-response, environmental stability, and durability. Synthesized WSe2 nanosheets by solvothermal synthesis method can be used for the fabrication of high-performance photodetectors.
Article
Chemistry, Multidisciplinary
Mengqi Zhu, Zhineng Zhang, Tao Zhang, Dongdong Liu, Hao Zhang, Zhenxiao Zhang, Zhuolun Li, Yingchun Cheng, Wei Huang
Summary: This study reveals the influence of high pressure and tensile strain on interlayer and intralayer excitons in the WSe2/WS2 heterostructure. High pressure can transform intralayer excitons to interlayer excitons, while tensile strain leads to the transformation of interlayer excitons to intralayer excitons.
Article
Physics, Applied
Reza Abbasi, Rahim Faez, Ashkan Horri, Mohammad Kazem Moravvej-Farshi
Summary: We present a computational study on the electrical behavior of field-effect transistors based on vertical graphene-hBN-chi(3) borophene heterostructure and vertical graphene nanoribbon-hBN-chi(3) borophene nanoribbon heterostructure. The study investigates the electrical characteristics of the device, such as ION/IOFF ratio, subthreshold swing, and intrinsic gate-delay time. It is shown that increasing the hBN layer number decreases the subthreshold swing and degrades the intrinsic gate-delay time. The device allows for current modulation of 177 with a gate-source bias voltage of 1.2V at room temperature.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Lei Ye, Yanping Liu, Qiaohui Zhou, Weijian Tao, Yujie Li, Zukun Wang, Haiming Zhu
Summary: Hybrid heterostructures combining organic and 2D layered semiconductors show great potential for light harvesting and optoelectronic applications. Particularly, organic materials displaying singlet fission (SF) are appealing due to their ability to generate two triplet excitons from one singlet exciton. However, successful SF-enhanced devices require careful design to ensure efficient singlet exciton transfer and competition with direct energy/charge transfer.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Multidisciplinary Sciences
Mohammed Adel Aly, Manan Shah, Lorenz Maximilian Schneider, Kyungnam Kang, Martin Koch, Eui-Hyeok Yang, Arash Rahimi-Iman
Summary: Two-dimensional heterostructures formed by transition-metal dichalcogenide monolayers provide a unique platform for studying intralayer and interlayer excitons, with a focus on the dipolar charge-transfer exciton. This exciton is significant for optoelectronic devices and excitonic Bose-Einstein condensation studies. The out-of-plane orientation of interlayer excitons has been demonstrated through angle-resolved spectroscopy, showing potential for photonic integration schemes with TMDCs.
SCIENTIFIC REPORTS
(2022)
Article
Nanoscience & Nanotechnology
Faizan Ahmad, Rachana Kumar, Sunil Singh Kushvaha, Mahesh Kumar, Pramod Kumar
Summary: This study analyzed the n-GaN/p-Bi2Se3 topological heterojunction using Raman spectroscopy and ultrafast transient absorption spectroscopy, exploring the surface states, energy levels, charge transfer, and carrier relaxation processes. Electrical measurements were also conducted to investigate the influence of interface states on the electrical and optical performance.
NPJ 2D MATERIALS AND APPLICATIONS
(2022)
Article
Chemistry, Physical
Peng Shen, Guohui Wang, Kai Chen, Jilong Kang, Dongwei Ma, Ke Chu
Summary: The study demonstrates that Se-vacancy-rich WSe2 nanoplatelets are highly efficient catalysts for electrocatalytic nitrate reduction to ammonia (NO3RR). The introduction of Se-vacancy activates nitrate and reduces the reaction barriers, promoting the nitrate reduction process.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Metallurgy & Metallurgical Engineering
Ke-ying An, Xiao-qin Ou, Xing-long An, Hao Zhang, Song Ni, Min Song
Summary: The study reveals the influence of temperature on the phase transition of HCP zirconium, showing different transition relationships at different temperatures, with higher tensile temperatures promoting the transformation of FCC phase into BCC phase. Additionally, crystals stretched at lower temperatures exhibit relatively higher strength but compromise plasticity.
JOURNAL OF CENTRAL SOUTH UNIVERSITY
(2021)
Article
Chemistry, Physical
Kimal Chandula Wasalathilake, Ning Hu, Shaoyun Fu, Jun-chao Zheng, Aijun Du, Cheng Yan
Summary: The GeS/Gr heterostructure demonstrates high mechanical strength and excellent structural stability, with a semiconductor-to-metal transition upon Na adsorption, showing enhanced electrical conductivity. This hybrid anode exhibits outstanding Na storage capacity and a low energy barrier for Na diffusion, indicating great cycling stability.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
M. Alahmadi, F. Mahvash, T. Szkopek, M. Siaj
Summary: The study focuses on the preparation of a vertical WSe2/hBN heterostructure, showing that with the assistance of hBN underlayer, high-quality and large-area WSe2 growth can be achieved, and the photoluminescence properties exhibit high crystallinity and defect-free characteristics.
Article
Materials Science, Multidisciplinary
Won-Seok Ko, Won Seok Choi, Guanglong Xu, Pyuck-Pa Choi, Yuji Ikeda, Blazej Grabowski
Summary: The study used molecular dynamics simulations to understand the functional degradation of nano-scaled NiTi shape memory alloys containing amorphous regions. The influence of amorphous-like grain boundaries or surface regions on the mechanical response under cyclic compression was revealed. The degraded superelasticity under cyclic loading was attributed to accumulated plastic deformation and retained martensite from a synergetic contribution of amorphous and crystalline regions, with proposed methods for recovery and sustainable operation.
Article
Physics, Multidisciplinary
K. Katagiri, N. Ozaki, S. Ohmura, B. Albertazzi, Y. Hironaka, Y. Inubushi, K. Ishida, M. Koenig, K. Miyanishi, H. Nakamura, M. Nishikino, T. Okuchi, T. Sato, Y. Seto, K. Shigemori, K. Sueda, Y. Tange, T. Togashi, Y. Umeda, M. Yabashi, T. Yabuuchi, R. Kodama
Summary: The study found that liquid tantalum under several hundred gigapascals of pressure exhibited negative pressure, leading to a mixing state of liquid tantalum and gas. These results provided direct evidence for the classical nucleation theory predicting that liquids with high surface tension can support tensile stress in the gigapascal regime.
PHYSICAL REVIEW LETTERS
(2021)
Article
Materials Science, Composites
Jianpei Wang, Yinjie Shen, Ping Yang
Summary: We conducted numerical evaluation using nonequilibrium molecular dynamics simulation to enhance thermal transfer at Graphene/ZnO heterostructure interfaces. The results show that the out-of-plane phonon density of states of Gra/ZnO significantly contributes to heat transport at the interface, with the overlapping vibration spectrum mainly in the low-frequency range of 1-30 THz. The Gra/ZnO interface does not exhibit thermal rectification effect, and its thermal conductance can be efficiently adjusted by factors such as temperature, size, defect, hydrogenation, and strain. This study provides a detailed understanding for manipulating the interfacial thermal conductance (ITC) of Gra/ZnO heterostructure interfaces, which is crucial for highly efficient thermal management in solar cell applications.
COMPOSITES COMMUNICATIONS
(2023)
Article
Thermodynamics
Yiling Liu, Lin Qiu, Jinlong Liu, Yanhui Feng
Summary: The thermal properties of two-dimensional materials and their heterostructures are studied using non-equilibrium molecular dynamics simulations. The interfacial thermal conductance of a diamond/graphene heterostructure is found to be influenced by the graphene layer count and temperature. The results show that a single-layer graphene heterostructure exhibits higher interfacial thermal conductance compared to a multi-layer graphene heterostructure. Higher temperature promotes phonon coupling between diamond and graphene, leading to an increase in interfacial thermal conductance. (c) 2023 Elsevier Ltd. All rights reserved.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Nanoscience & Nanotechnology
Md Shahriar Nahian, Rahul Jayan, Thanayut Kaewmaraya, Tanveer Hussain, Md Mahbubul Islam
Summary: This study investigates the use of double-transition metal MXenes as anchoring materials to improve the unfavorable features of sodium-sulfur batteries. The results show that Mo2TiC2S2 can effectively inhibit the dissolution and shuttling of sodium polysulfides, while improving the battery's performance.
ACS APPLIED MATERIALS & INTERFACES
(2022)
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
Chemistry, Multidisciplinary
Md Habibur Rahman, Emdadul Haque Chowdhury, Sungwook Hong
Summary: This study provides a systematic roadmap for engineering the oxidation efficiency and corrosion resistance of Lithium-based systems using ReaxFF-based Reactive Molecular Dynamics simulations. It explores the oxidation mechanism of bare Lithium and the effect of introducing graphene-oxide, as well as the corrosion resistance of graphene-coated Lithium. The study is valuable for experimental investigations and engineering design.
Article
Nanoscience & Nanotechnology
Kiran Mahankali, Sundeep Varma Gottumukkala, Nirul Masurkar, Naresh Kumar Thangavel, Rahul Jayan, Abdulrazzag Sawas, Sudhan Nagarajan, Md Mahbubul Islam, Leela Mohana Reddy Arava
Summary: This study explores a phase transformation phenomenon in a 2D material to increase the number of active sites and enhance the electrocatalytic activity towards LiPS redox reactions. The transformed MoSe2 material exhibits superior cycling performance and Coulombic efficiency.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Sk Md Ahnaf Akif Alvi, Abrar Faiyad, Md Adnan Mahathir Munshi, Mohammad Motalab, Md Mahbubul Islam, Sourav Saha
Summary: This study quantitatively investigates the mechanical behavior of gold-silver and silver-gold core-shell nanostructures under tensile and cyclic loading using molecular dynamics simulation. The results show that silver-gold core-shell structures exhibit superior stress-strain reversibility under cyclic loading, and gold-silver core-shell structures also have improved cyclic loading properties compared to their pristine counterparts.
MECHANICS OF MATERIALS
(2022)
Article
Physics, Condensed Matter
Md Faiyaz Jamil, Md Sagir A. M. Jony, Tanmay Sarkar Akash, Rafsan A. S. Subad, Md Mahbubul Islam
Summary: This study investigates the mechanical properties and fracture mechanism of pre-cracked and defected InSe nanosheets using molecular dynamics simulations. The results show a brittle-type failure in the defective nanosheets, with armchair directional bonds exhibiting higher crack propagation resistance compared to zigzag directional bonds. The study also evaluates the limitations of Griffith's criterion and Quantized fracture mechanics theory for single-layer InSe sheets with nano-cracks, and discusses the impact of temperature and crack tip vacancy interaction on the mechanical properties. The findings highlight the significant differences between Griffith's predictions and the fracture strength observed in the simulations.
COMPUTATIONAL CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Aruna Narayanan Nair, Mohamed F. Sanad, Rahul Jayan, Guillermo Gutierrez, Yulu Ge, Md Mahbubul Islam, Jose A. Hernandez-Viezcas, Vishal Zade, Shalini Tripathi, Vaithiyalingam Shutthanandan, Chintalapalle Ramana, Sreeprasad T. Sreenivasan
Summary: The enhanced safety, superior energy, and power density of rechargeable metal-air batteries make them ideal for energy grids and electric vehicles. However, the lack of a cost-effective and stable bifunctional catalyst has hindered their widespread adoption. This study demonstrates that tin-doped beta-gallium oxide can efficiently catalyze oxygen reduction and evolution reactions, making it a promising cathode material for zinc-air batteries. Experimental and theoretical analysis reveal that the Lewis acid sites in beta-gallium oxide play a crucial role in enhancing the electrocatalytic activity of the tin-doped catalyst.
Article
Nanoscience & Nanotechnology
Arun Karmakar, Rahul Jayan, Ankit Das, Althaf Kalloorkal, Md Mahbubul Islam, Subrata Kundu
Summary: In this study, a microwave-assisted method is proposed to decorate Ru nanoparticles on a bimetallic layered double hydroxide material for the oxygen evolution reaction (OER) catalyst. The optimized Ru@CoFe-LDH(3%) shows a lower d-band center, indicating improved OER performance.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Physics, Applied
Rafiuzzaman Pritom, Md Shahriar Nahian, Rahul Jayan, Md Mahbubul Islam
Summary: In this study, molecular dynamics simulations with a ReaxFF force field were used to investigate the thermomechanical and chemical response of BOM to shock loading. It was found that BOM has low sensitivity, high detonation velocity, and minimal impact on the environment, making it a suitable substitute for TNT. The study analyzed the conditions for detonation initiation, calculated detonation properties, and predicted reaction intermediates and products.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Physics, Applied
Gurcan Aral, Md Mahbubul Islam
Summary: This study investigates the oxidation process and mechanisms of Cu nanowires (NWs) using molecular dynamics simulations. It is found that the formed oxide layer significantly affects the mechanical response and properties of Cu NWs, leading to decreased strength, elastic modulus, yield stress, yield strain, and flow stress. Additionally, the mechanical response and properties of Cu NWs depend on the pre-existing oxide shell layer and the size of NWs.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Brenden W. W. Hamilton, Pilsun Yoo, Michael N. N. Sakano, Md Mahbubul Islam, Alejandro Strachan
Summary: Reactive force fields have been widely used in molecular dynamics for studying various material classes. They are computationally efficient and capable of simulating millions of atoms. However, the accuracy of traditional force fields is limited by their functional forms. To overcome this limitation, we develop a neural network-based reactive interatomic potential that accurately predicts the mechanical, thermal, and chemical responses of energetic materials at extreme conditions. The new potential outperforms current state-of-the-art force fields in various properties including detonation performance, decomposition product formation, and vibrational spectra.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Rahul Jayan, Md Mahbubul Islam
Summary: We studied the electrocatalytic processes in Mg-CO2 batteries using DFT calculations and RuO2 as a cathode catalyst. Adsorption of Mg and interaction with CO2 were found to be the initiation steps, but the formation of carbonate and oxalate intermediates at the catalytic site was thermodynamically unfavorable. MgC2O4 was predicted as the discharge product, but it is thermodynamically unstable and expected to decompose into MgCO3, MgO, and C.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Md Shahriar Nahian, Rafiuzzaman Pritom, Md Mahbubul Islam
Summary: This study investigates the carbonization and high-temperature graphitization process of an oxygenated aromatic precursor using molecular dynamics simulations. The formation mechanism and structural properties of amorphous graphite are revealed. These findings contribute to a better understanding of carbonization and graphitization processes and guide the optimization of synthesis techniques for amorphous graphite materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Rahul Jayan, Md Mahbubul Islam
Summary: This study used first-principles density functional theory (DFT) calculations to understand the mechanisms governing the electrocatalytic conversion of reaction intermediates in nonaqueous Mg-CO2 batteries with molybdenum carbide (Mo2C) as a cathode catalyst. It was found that MgC2O4 is a favorable discharge product, but is expected to decompose into MgCO3, MgO, and C. The higher charge transfer in the case of MgC2O4 suggests its lower nucleation overpotential. The electrochemical free energy profiles of the most favorable reaction pathways were calculated, showing discharge and charge overpotentials of 1.15 V and 0.38 V, respectively. The study highlights the importance of catalyst design for overcoming performance bottlenecks in rechargeable nonaqueous Mg-CO2 batteries.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Arun Karmakar, Abhirami V. Krishnan, Rahul Jayan, Ragunath Madhu, Md Mahbubul Islam, Subrata Kundu
Summary: Transition metal-based layered double hydroxides (LDHs) have shown promising electrocatalytic performance for water electrolysis, despite their low stability and poor conductivity. In this study, a solvothermal reaction was used to derive a selenide from NiFe-LDH, resulting in the formation of Fe-doped Ni3Se4 (Fe@Ni3Se4) with a 2D microporous structure. Fe@Ni3Se4 exhibited excellent electrocatalytic activity for both the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), outperforming many benchmark electrocatalysts. The selenization process improved the specific activity of the material, and the presence of Fe ions with lower valency enhanced the redox activity and stable structural outcomes.
JOURNAL OF MATERIALS CHEMISTRY A
(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)