Article
Materials Science, Multidisciplinary
Lianjie Zhang, Cheng Zhang, Shizhong Wei, Hua Yu, Hong Xu, Guowei Zhang, Yucheng Zhou, Mei Xiong, Chong Chen, Xiaodong Wang, Yuqi Zhang, Jinmeng Hu, Xiaobo Meng
Summary: Active elements play a crucial role in enhancing the interfacial bonding between matrix and intermetallic in Fe-based materials. The study found that alloying elements Cu, Mg, and Zn can significantly improve the bonding strength, while the effect of Si is relatively weak. The analysis of electronic structure showed that the Fe-Al and Fe-Mg bonds are metallic bonds with covalency, while the Fe-Si bonds are mainly ionic bonds. There was obvious charge transfer between Cu, Zn, and Fe atoms, and the Fe-Cu and Fe-Zn bonds are strong metal bonds. The bonding strength between atoms may be linked to the number of valence electrons they possess.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Xinghu Yuan, Yuanyou Xiao, Guocheng Wang, Lifeng Zhang
Summary: This paper investigates Fe(1 0 0)/TiN(100) and Fe(1 1 0)/TiN(1 1 0) interfaces with low mismatch through first-principles calculations. The results show that CS stacking sequence exhibits the best interfacial bonding strength and stability. Fe atoms tend to gather on TiN(100) surface and form the Fe(100)/TiN(100) interface by layer-by-layer extrapolation.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Zhanlong Yu, Weibing Guo, Shuo Yang, Haitao Xue, Xiaoming Zhang
Summary: The study on the ZrB2/ZrC interfaces revealed that the bonding strength is influenced by the termination and stacking sequence. The B-Zr and Zr-C bonds at the interface are mainly ionic with some covalent character, contributing to the high bonding strength.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
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
Chemistry, Physical
Jiteng Zhang, Na Jin, Lixian Lian, Zhinan Cao, Dengming Zhuang
Summary: The TiO/V interface is a potential nucleation site for He bubbles in vanadium alloys, where TiO precipitation promotes the formation of monovacancies and enhances the attractive interaction between He atoms and monovacancies. Furthermore, He atoms can be persistently captured in both monovacancy and multi-vacancy clusters, suggesting a strong thermodynamic preference for He trapping at these defects.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Yuenian He, Jun Liu, Wei Shao, Lixiang Rao, Silong Zhang, Xuejun Ren, Qingxiang Yang
Summary: We conducted a first-principles calculation to investigate the interface bonding properties between Fe3Cr3YC3 and gamma-Fe crystal structures. The study revealed that the lattice mismatch of the Fe3Cr3YC3(10 1 0)/gamma-Fe(1 1 1) interface is 5.02%. Four interface structures were established: Fe-Fe, Cr-Fe, C-Fe, and Y-Fe. Among them, the Y-Fe interface exhibited the largest bonding work (0.370 J/m2) and the smallest interface energy (-0.3397 J/m2). The charge-aggregation region of the Y-Fe interface was larger than those of the Fe-Fe, Cr-Fe, and C-Fe interfaces, indicating that the YFe interface in the Fe3Cr3YC3(10 1 0)/gamma-Fe(1 1 1) interfaces is the most stable.
Article
Chemistry, Physical
Huihui Xiong, Caifang Cao, Guangjun Chen, Baixiong Liu
Summary: This study investigated the structural properties and bonding characteristics of the Ti3SiC2(001)/Cu(111) interface in TRCCs through first-principles calculations. The results showed that the Ti2(C)-termed Ti3SiC2(001) surface is the most stable, while the Ti- and Si-termed interfaces have comparable adhesion strength. Additionally, the C(Ti1)-fcc-Cu interface exhibited the maximum adhesion strength.
SURFACES AND INTERFACES
(2021)
Article
Chemistry, Physical
Yang Fu, Tong Li, Ya-Bin Yan, Xiao-Yuan Wang, Ming-Liang Zhu, Fu-Zhen Xuan
Summary: In this study, the mechanism of metal-H interaction in Cr-Mo steels was investigated. The results showed that different atomic doping had different effects on hydrogen behavior in the steel, with C, Si, and Mo doping making the solid solution of hydrogen easier, while Mn and Cr doping made it more difficult.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Materials Science, Multidisciplinary
Jiahe Zhou, Weijian Chen, Xiaosong Shi, Shuting Li, Yafei Li, Chuanyang Lu, Huaxin Li, Yuwen Cheng, Jianguo Yang, Hai Zou, Yanming He
Summary: A nanometer-thick carbide layer is necessary on diamond to ensure compatibility with metal parts, and the properties of the diamond/carbide interface directly affect the performance of diamond devices. This study used first-principles calculations to investigate the properties and tensile responses of diamond(001)/TiC(111) interfaces. The results showed that hollow-site or C-termination favored a more stable interface due to stronger bonding and ionic attraction. Tensile simulations revealed that cleavage always started from Ti-C bonds. The findings provide atomic-level insight for characterizing diamond/TiC interfaces and lay the foundation for developing high-performance diamond devices.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Feida Chen, Haitao Jiang, Yun Zhang, Shiwei Tian, Yonggang Yang, Ruijie Zhang, Haiqing Zhong, Xiaoyong Tang
Summary: The bonding and hydrogen trapping mechanism of Fe3C/α-Fe interface with three different orientation relationships were investigated using first-principles calculation method. The results showed that the Isaichev orientation had the strongest bonding strength and stability, and exhibited the best hydrogen trapping ability.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Physical
Yang He, Yunjuan Su, Haobo Yu, Changfeng Chen
Summary: This study investigated the trapping sites and diffusion behaviors of hydrogen atoms in different iron grain boundary structures through first-principles calculations. The diffusion behavior of hydrogen in grain boundaries was found to have an impact on hydrogen embrittlement phenomenon.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Physics, Applied
Inseo Kim, Hyungwoo Lee, Minseok Choi
Summary: In this study, the formation of oxygen vacancies in strained Ti-based oxides was investigated using first-principles density functional theory calculations and chemical bond analyses. The results showed clear correlations between structural features and strain, as well as similar trends for electronic features under different strains except for shear strains. The impact of strain on the formation of oxygen vacancies was also examined, revealing that the formation energy in strained oxides was linearly linked to changes in cell volume, bandgap, and Ti-O bond strength, except in compressively strained and shear-strained systems.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Multidisciplinary Sciences
G. Gonzalez-Pedreros, J. A. Camargo-Martinez, F. Mesa
Summary: This paper reports the Cooper Pairs Distribution function Dcp(omega,Tc) for bcc Niobium under pressure, revealing information about the superconductor state. The function is constructed from the Eliashberg spectral function and phonon density of states calculated by first-principles. The results suggest that Cooper-pairs in Nb may primarily exist in the low-frequency vibration region, and the Ncp parameter allows for a better understanding of Nb Tc anomalies.
SCIENTIFIC REPORTS
(2021)
Article
Physics, Condensed Matter
Kumneger Tadele, Qinfang Zhang, Lawal Mohammed
Summary: In this study, the interfacial interaction between graphene and ferromagnetic substrate was investigated using first principles density functional theory calculation. The study reveals a transition of spin orientation from in plane to out of plane in the ferromagnet layers adjacent to the interface. The strong hybridization between graphene and ferromagnet significantly affects the electronic and magnetic properties of the interface. Important information for efficient design of graphene-based spintronics interfaces is provided.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Muhammad Zeeshan Khalid, Jesper Friis, Per Harald Ninive, Knut Marthinsen, Inga Gudem Ringdalen, Are Strandlie
Summary: The interfacial strengths of a low misfit Fe2Al5//Fe interface structure found at aluminum-steel joints have been studied, showing that the interface has a higher tensile strength than the bulk Fe2Al5 phase, and shear deformation potentially can be initiated from an Fe-terminated interface.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Physics, Applied
Kaoru Nakamura, Sadao Higuchi, Toshiharu Ohnuma
JOURNAL OF APPLIED PHYSICS
(2016)
Article
Chemistry, Physical
Tomohisa Kumagai, Kaoru Nakamura, Susumu Yamada, Toshiharu Ohnuma
JOURNAL OF CHEMICAL PHYSICS
(2016)
Article
Nanoscience & Nanotechnology
Kaoru Nakamura, Masashi Mori, Takanori. Itoh, Toshiharu Ohnuma
Article
Chemistry, Physical
Yoshiyuki Kubota, Toshiharu Ohnuma, Tomas Bucko
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Materials Science, Multidisciplinary
Dongyue Chen, Kenta Murakami, Kenji Dohi, Kenji Nishida, Toshiharu Ohnuma, Naoki Soneda, Zhengcao Li, Li Liu, Naoto Sekimura
JOURNAL OF NUCLEAR MATERIALS
(2017)
Article
Physics, Applied
Tomohisa Kumagai, Kaoru Nakamura, Susumu Yamada, Toshiharu Ohnuma
JOURNAL OF APPLIED PHYSICS
(2014)
Article
Materials Science, Multidisciplinary
Toshiharu Ohnuma
MICROSCOPY AND MICROANALYSIS
(2019)
Article
Materials Science, Multidisciplinary
Toshiharu Ohnuma
Summary: First-principles calculations were conducted to investigate the evaporation field of Fe, Cu, Mn, and Si in Fe (001) and the roll-up effect of Fe, Cu, and Mn in the Fe (001) step structure. The results showed that Mn and Cu are easier to evaporate compared to Fe, while the evaporation of Si is less probable. The roll-up effect on the step structure is more significant when the electric field is low, and less pronounced when the electric field is large.
MICROSCOPY AND MICROANALYSIS
(2022)
Article
Materials Science, Multidisciplinary
Kaoru Nakamura, Tomohisa Kumagai, Toshiharu Ohnuma
Summary: We investigated the effects of temperature and tilt angle on the shear deformation behavior at a body centered cubic (bcc)-Fe grain boundary using classical molecular dynamics simulations. The results showed that the critical shear stress required for grain boundary migration decreased with increasing temperature or simulation time, indicating that grain boundary migration is a thermally activated process. The dependence of the critical shear stress on the tilt angle could be explained by the presence of a specific structure unit composed of under-coordinated atoms. Additionally, the precipitation of Cr23C6 within the bcc-Fe crystal was found to decrease the critical stress required for generating dislocations, while the precipitation on a [001] axial bcc-Fe grain boundary increased the critical shear stress without changing the shear deformation mechanism.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Toshiharu Ohnuma, Takeshi Kobayashi
Article
Materials Science, Multidisciplinary
Kaoru Nakamura, Toshiharu Ohnuma
Article
Materials Science, Ceramics
Takero Tokizono, Yusuke Tsuru, Teruo Atsumi, Norikazu Hosokawa, Toshiharu Ohnuma
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2016)