Article
Materials Science, Multidisciplinary
M. Seyring, M. Rettenmayr
Summary: The early stages of phase formation at (Ni)/NiAl interfaces with different crystallographic configurations were studied, revealing the formation of Ni3Al phase in two layers with specific crystallographic relationships with adjoining phases. The growth kinetics of Ni3Al showed variations with majority maintaining Kurdjumov-Sachs orientation relationships, while the second layer exhibited cube-on-cube orientation relationships towards the (Ni) phase. The observed formation of large Al-enriched (Ni) grains at the (Ni)/Ni3Al interface was interpreted as diffusion-induced recrystallization.
Article
Chemistry, Physical
Jiwoong Kim
Summary: This study investigated the elastic properties and phase stability of (Ti1-xNix)C1-y metastable carbides using first-principles calculations. The results showed that increasing Ni and C vacancies generally decreased lattice parameters and elastic characteristics of carbides. The generation of C vacancies inevitably led to the formation of (Ti1-xNix)C1-y ternary metastable carbides based on thermodynamic stability.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Enze Chen, Artur Tamm, Tao Wang, Mario E. Epler, Mark Asta, Timofey Frolov
Summary: This study presents a computational workflow that uses machine learning models to automate the study of the effect of alloy composition on the APB energy in Ni3Al-based alloys. The transferability of these models is demonstrated by predicting APB energies in commercial superalloys.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Materials Science, Coatings & Films
Z. Russell, M. Gaier, M. J. Froning, K. P. Plucknett
Summary: This study examines the aqueous corrosion and wear performance of TiC-Ni3Al cermet coatings deposited by HVOF thermal spray. The results show that HVOF sprayed TiC-Ni3Al cermet coatings demonstrate higher wear and corrosion resistance compared to conventional WC-Co and WC-CoCr cermet coatings.
SURFACE & COATINGS TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Lili Liu, Yajuan Liu, Tianfu Gao, Chunmei Li, Jieshan Hou, Renzhong Huang
Summary: This study investigated the occupancy behavior of Mn in B-doped γ'-Ni3Al using first-principles calculations and experimental analysis, and revealed the influence of co-doping B and Mn on the elastic properties of the alloy. The results showed that B always occupied the octahedral interstices of Ni3Al, while the occupancy behavior of Mn varied with alloy composition and temperature. It was also found that co-doping B and Mn can enhance the ductility of the alloy, suggesting the potential applications of Ni-based superalloys in extreme mechanical environments through alloy composition and alloying elements adjustments.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Qi-Qi Liang, De-Yuan Hu, Tian-Yu Tang, Hua-Xu Gao, Shi-Quan Wu, Li Li, Qi Dai, Yan-Lin Tang
Summary: In this paper, the elastic, chemical, electronic, magnetic, and phonon properties of CuNFe3 and CuNCo3 are calculated using first principles. The results indicate that they are ferromagnetic metal compounds with covalent and ionic bonds, and they have high bulk modulus and solid compressive resistance. CuNFe3 and CuNCo3 show potential applications in magnetic storage, computer core, and magnetic recording materials.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Steffen Neumeier, Johannes Bresler, Carolin Zenk, Lukas Haussmann, Andreas Stark, Florian Pyczak, Mathias Goeken
Summary: The study investigated the partitioning of Nb, Ta, and Zr in Ti-44Al-5X alloys and their influence on lattice parameters compared to a binary Ti-44Al alloy. Results show that the added elements affect lattice parameters and lattice misfits, ultimately influencing the creep properties of the alloys. The correlation between lattice misfits and primary creep strains suggests a potential method for optimizing the creep properties of titanium aluminides.
ADVANCED ENGINEERING MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Xiaojie Li, Meikang Ren, Yongqi Zhang
Summary: In this study, the density-functional theory was used to investigate the effect of solute atoms on the elastic properties of body-centered cubic Fe and the main alloying phases of LAWR steels. Equilibrium lattice parameter and single-crystal elastic constants were determined and compared with previous results. The intrinsic ductility was evaluated and the alloying effect on hardness and energy factor of dislocations was considered. It was found that Mn alloying enhanced the hardness and energy factor of screw dislocation.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Mingluo Cheng, Minjie Liang, Haihong Liao
Summary: Based on the first principle, a series of Ni3Al/Ni3Ta interfacial tensile models with equiproportional increasing strain are constructed. The tendency of crack generation during interfacial fracture is investigated by observing microscopic changes at the atomic scale. The mechanical properties of the interface model are also calculated, showing good metal ductility and mechanical properties. Through data analysis, it is found that the interface bonding is stable and cracks mainly occur in the Ni3Ta crystal model and at the interface joint due to weakened Ni-Ta and Ni-Al bonding caused by the stretched directional displacement of the central nickel atom in both crystal models, leading to interfacial failure.
Article
Construction & Building Technology
Santosh Reddy Kommidi, Yong-Rak Kim
Summary: This study investigated the feasibility of using dynamic shear rheometer (DSR) to characterize the low temperature behavior of binders. By converting DSR test results to BBR beam deflection and improving prediction methods, it was demonstrated that DSR testing can be a good supplemental or alternative method to BBR.
CONSTRUCTION AND BUILDING MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Rasim Eris, M. Vedat Akdeniz, Amdulla O. Mekhrabov
Summary: The site preferences of transition X metals in Ni-based superalloys significantly affect their mechanical properties, with larger X elements preferring Al sites and smaller X elements potentially weakening the bonding strength.
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Peng Hu, Wenyue Zhao, Yi Ru, Yanling Pei, Shusuo Li, Huibin Xu
Summary: This study investigates the effects of intrinsic point defects and alloying solutes on the {111} antiphase boundary energy of gamma'-Ni3Al using first-principles calculations. The results show that most point defects affect the APB energy, and the solutes Mo, Re, W, and Ta have significant effects on the APB energy. Additionally, the presence of Al vacancies on the APB plane also has a noticeable effect on the APB energy.
JOURNAL OF MATERIALS SCIENCE
(2022)
Review
Chemistry, Multidisciplinary
Eleonora Isotta, Wanyue Peng, Ashiwini Balodhi, Alexandra Zevalkink
Summary: The elastic behavior of materials is essential for understanding thermal transport in thermoelectrics. This review discusses the importance of measuring the elastic moduli and sound velocity in studying lattice thermal conductivity, bond anharmonicity, and phase transitions. It presents trends in sound velocity, anharmonicity, and thermal conductivity in different classes of thermoelectrics, and highlights the potential of using experimental sound velocities to improve thermal conductivity models. The review also critically discusses the estimation of the Gruneisen parameter from elastic moduli.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Materials Science, Multidisciplinary
Jeong Min Ha, Sangjune Park, Eunseo Kwon, Dong Woo Lee, Tae Hyun Kwon, Jeong-Woo Nam, Jeongmook Lee, Jong-Yun Kim, Hangil Lee, Sang Ho Lim, Young-Sang Youn
Summary: This study utilized in situ high-temperature X-ray diffraction to investigate the crystallographic characterization of zirconium and its alloy samples, revealing that tin element suppresses lattice thermal expansion while simulated ZIRLO shows enhanced resistance in comparison to simulated Zircaloy-4.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Seckin D. Gunay
Summary: A classical interionic potential for magnesium arsenide was developed using the Buckingham potential model, with potential parameters fitted to experimental and first-principles data. Various properties such as lattice constants, elastic constants, and phase transitions were calculated at different temperatures, showing good agreement with available literature data.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
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)