Article
Materials Science, Ceramics
Juanli Zhao, Wai-Yim Ching, Jiancheng Li, Yun Fan, Yiran Li, Wenxian Li, Bin Liu
Summary: The research on nanocrystalline pyrochlores emphasizes the significance of the surface properties such as structure, composition, and point defect segregation in their thermal, electrical, optical, magnetic, and catalytic performances. Through first-principles calculations, the thermodynamic stabilities, configurations, electronic structures, and oxygen vacancies of low-index (100), (110), and (111) surfaces for A(2)Sn(2)O(7) (A = La, Ce, Pr, Nd, Pm, Sm, Eu, or Gd) are investigated to gain insights into surface-related phenomena. The results reveal that (111) surfaces with A(3)SnO(8) and ASn(3)O(6) terminations exhibit lower surface energies, indicating their stability. In addition, (110) surfaces with A(2)Sn(2)O(8) and A(2)Sn(2)O(6) terminations could also form. The structural stability of these surface structures mainly depends on the number of broken bonds, while the local coordination environment has a minor contribution. Moreover, oxygen vacancies are found to segregate on the surface layer due to the lower energy of breaking bonds during oxygen vacancy formation and the larger relaxation space compared to the bulk counterpart. These findings are valuable for optimizing the performance of these compounds through surface engineering.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Physics, Multidisciplinary
Zhong Shu-Lin, Qiu Jia-Hao, Luo Wen-Wei, Wu Mu-Sheng
Summary: This study investigates the impact of rare earth elements doping on the structural, electronic, and ionic diffusion properties of LiFePO4. The results show that rare earth doping enhances the electronic conductivity and cycle performance of the material while reducing the energy density. Doped LiFePO4 exhibits metallic characteristics, increased ductility, and improved cycle and rate performance in batteries.
ACTA PHYSICA SINICA
(2021)
Article
Physics, Condensed Matter
Zhi Hu, Huiping Tang, Zheng Yin, Mengting Xu, Hong Yan, Chao Luo, Honggun Song
Summary: The crystal structure, elastic properties, and electronic structure of Al4La and Al4Sm intermetallics were systematically studied using experimental and theoretical methods. Al4La exhibits greater plasticity and stiffness compared to Al4Sm, while Al4Sm shows a more anisotropic Young's modulus.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Hiroki Tsuchiura, Takuya Yoshioka, Pavel Novak, Johann Fischbacher, Alexander Kovacs, Thomas Schrefl
Summary: The coercivity of rare-earth permanent magnets depends on the size and shape of fine particles and the atomic-scale structures around grain-boundaries play a crucial role in determining their switching fields. A theoretical atomistic spin model based on first-principles calculations is used to describe the finite temperature magnetic properties and evaluate the reduction of switching fields of fine particles. The model predicts that rare-earth ions may exhibit planar magnetic anisotropy at the surfaces of particles, causing a significant reduction in the switching field of fine particles.
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Rongrong Shi, Suyi Qian, Dongdong Zhao, Chunsheng Shi, Chunnian He, Junwei Sha, Enzuo Liu, Naiqin Zhao
Summary: This study investigates the effect of interface doping with rare earth elements on copper-graphene system and reveals the quantitative relationship between interface bonding and mechanical properties. The results demonstrate significantly improved interface interaction and enhanced mechanical performance through the doping strategy.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Crystallography
Hui Wang, Fuyong Su, Zhi Wen
Summary: The structure, elastic properties and electronic structure of Ti-Al intermetallics were studied by first-principles calculations. Ti-Al intermetallics can stably exist whether Cr replaces Ti or Al. Ductility of the alloy cannot be improved when Ti is replaced in Cr-doped TiAl and TiAl3, but it is improved when it replaces Al. In Ti3Al, ductility can be improved regardless of Cr replaces Ti or Al, with better effect when it replaces Al. The metal bond between Ti-Ti is strengthened and a solid metal bond is formed between Cr and Ti, inducing better ductility after Cr replaces Al in Ti-Al intermetallics.
Article
Physics, Condensed Matter
Dmitriy V. Nazipov
Summary: First-principles calculations using hybrid functionals within the framework of density functional theory were conducted on a range of oxyorthosilicates R2SiO5 (with R representing rare-earth ions) to determine their crystal structure and elastic properties. The results showed that La2SiO5 and Pr2SiO5 have the minimum thermal conductivity among the oxyorthosilicates studied.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2021)
Article
Materials Science, Ceramics
Yunxuan Zhou, Mengdi Gan, Wei Yu, Xiaoyu Chong, Jing Feng
Summary: In this study, the thermal and mechanical properties of polymorphous yttrium tantalate (YTaO4) ceramics were systematically investigated under finite temperature using first-principles calculations combined with quasi-harmonic approximation. Results showed significant variations in thermal expansion coefficients and Young's modulus among different phases, with M YTaO4 exhibiting lower values than T YTaO4. The study also highlighted the strong O-Ta bond compared to O-O and O-Y bonds, leading to a higher modulus.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Materials Science, Ceramics
Lu Ren, Hao Wang, Bingtian Tu, Xiao Zong, Weimin Wang, Zhengyi Fu
Summary: First-principles calculations were used to investigate the composition-dependent optical properties of Mg5xAl23-5xO27+5xN5-5x systems. The results showed that UV absorption blue-shifted and refractive index decreased with increasing x.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2021)
Article
Materials Science, Ceramics
Shi-Yu Liu, Shuoxin Zhang, Shiyang Liu, De-Jun Li, Zhiqiang Niu, Yaping Li, Sanwu Wang
Summary: Thermodynamics and first-principles calculations were used to investigate the structural stability and mechanical properties of fifty-six quinary high-entropy metal carbides, predicting the synthesis of thirty-eight new compounds. All the metal carbides were found to possess unique mechanical properties of high hardness and high fracture toughness, with the brittleness decreasing as the valence electron concentration increases.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Guangyao Huang, Zhibo Zhang, Kaiwen Kang, Zhanqiu Tan, Hong Zhu, Valochko Alexander, Kaihong Zheng, Zhiqiang Li, Herbert M. Urbassek
Summary: In this study, the transport of carbon in aluminum carbide was investigated using density functional theory, revealing the growth mechanism. The diffusion of carbon was found to exhibit strong anisotropy, consistent with experimental results. A growth model was established to qualitatively and quantitatively explain the growth of aluminum carbide.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
R. S. Jin, J. Zhang, X. J. Zhou, S. X. Pan, J. H. He, J. N. Chen, X. Z. Lu, X. M. Chen, D. W. Zhou
Summary: In this study, the microstructures and hydrogen storage properties of Mg-Y-Zn alloys with different Zn content were systematically investigated. The results indicate that the formation of LPSO phases increases with higher Zn content, mainly located at the grain boundaries. The distribution of YH2/YH3 hydrides in these alloys becomes non-uniform due to the higher concentration at grain boundaries with increasing Zn content, resulting in poorer hydrogen storage performance.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Xuchang Tang, Zhaokai Luo, Yuanyuan Cui
Summary: The electronic and optical properties of RENiO3 under strain were studied using first-principles calculations. Tensile strength widens the band gap, while compressive strain increases light absorption. Machine learning algorithms revealed the key factors affecting band gaps and optical properties.
Article
Chemistry, Physical
Yifan Li, Xingming Zhang, Tiantian Wu, Jianfeng Tang, Lei Deng, Wei Li, Liang Wang, Huiqiu Deng, Wangyu Hu
Summary: The dissolution and diffusion properties of hydrogen in transition metal carbides were studied using first-principles calculations. It was found that hydrogen tends to occupy the trigonal site in these carbides, with the bonding interaction between hydrogen and the nearest-neighbor carbon atom playing a key role in stability. Temperature-dependent solubility and diffusion coefficients were determined, with hydrogen showing poorer solubility and difficulty in migration in TMC compared to pure vanadium. Additionally, a linear relationship was observed between diffusion barrier and hydrogen solution energy in transition metal carbides.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Physics, Condensed Matter
A. P. Aslla-Quispe, R. H. Miwa, J. D. S. Guerra
Summary: In this study, ab-initio spin-polarized Density Functional Theory plus U was used to investigate the electronic and magnetic properties of doped barium titanate with different Europium concentrations. The results show that the bandgap energy and dielectric properties decrease with increasing doping concentration, while the spontaneous electric polarization increases.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Shu-Min Zheng, Wen-Qiang Feng, Shao-Qing Wang
COMPUTATIONAL MATERIALS SCIENCE
(2018)
Article
Materials Science, Multidisciplinary
Jiang Lu, Shang-Yi Ma, Xin-Xin Wang, Shao-Qing Wang
COMPUTATIONAL MATERIALS SCIENCE
(2018)
Article
Materials Science, Multidisciplinary
Xin-Xin Wang, Liang-Liang Niu, Shaoqing Wang
JOURNAL OF NUCLEAR MATERIALS
(2018)
Article
Materials Science, Multidisciplinary
Shu-Min Zheng, Shao-Qing Wang
MATERIALS RESEARCH EXPRESS
(2018)
Article
Materials Science, Multidisciplinary
Shang-Yi Ma, Shao-Qing Wang
COMPUTATIONAL MATERIALS SCIENCE
(2019)
Article
Chemistry, Multidisciplinary
Shaoqing Wang
Article
Materials Science, Multidisciplinary
Qiu-Jie Chen, Shang-Yi Ma, Shao-Qing Wang
Article
Materials Science, Multidisciplinary
Shenghui Sun, Xin Zhang, Shaoqing Wang
MATERIALS RESEARCH EXPRESS
(2020)
Article
Multidisciplinary Sciences
Shaoqing Wang
SCIENTIFIC REPORTS
(2020)
Article
Chemistry, Multidisciplinary
Xin Zhang, Shaoqing Wang
Summary: This study systematically investigated the effects of point defects on the mechanical properties of graphene/aluminum composites, showing that the defects significantly enhance the interfacial bonding strength, especially the single vacancy defect. The formation of strong Al-C covalent bonds at the defects is found to be the fundamental reason for improving the mechanical properties.
Article
Materials Science, Multidisciplinary
Qiu-Jie Chen, Shang-Yi Ma, Shao-Qing Wang
Summary: The role of the omega phase in beta-Ti alloys, particularly in the twinning process, was investigated using first-principles calculations. A new twinning mechanism assisted by the omega phase was proposed, and the stability of the twin boundary was found to improve with the appearance of ITB omega phase. The study provides new insights on the deformation behaviors of beta-Ti alloys.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Hong He, Shangyi Ma, Shaoqing Wang
Summary: The variations of grain boundary energies with tilt angles in W and β-Ti were found to differ, primarily due to differences in their grain boundary microstructures and the evolution of atoms into stable structures in β-Ti. Additionally, a geometric parameter was defined to explore the relationships between grain boundary energies and grain boundary planes, which showed that the relationships can be described by simple functions of sin(theta) for certain lattice misorientations. This research extends the investigation of grain boundaries to higher temperatures and deepens the understanding of temperature contributions to microstructure evolution at grain boundaries.
MATERIALS RESEARCH EXPRESS
(2021)
Article
Materials Science, Multidisciplinary
Linlin Ma, Chao Cheng, Xin Zhang, Shaoqing Wang
Summary: In recent years, extensive research has been carried out on two-dimensional (2D) materials due to their excellent physical properties. This study examines the stabilities of molybdenum boride with different Mo content using first-principles calculation. The effect of Mo content on the stability and the chemical bonding properties are analyzed, shedding light on the observed variable atomic structures in experimentally synthesized molybdenum borides.
MATERIALS RESEARCH EXPRESS
(2022)
Article
Chemistry, Multidisciplinary
Xin Zhang, Shenghui Sun, Shaoqing Wang
Article
Chemistry, Multidisciplinary
Xin Zhang, Shaoqing Wang
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)