Article
Chemistry, Physical
Yong-Qiang Wang, Chao Yuan, Y. Xiao, Xin Wen, Bing Zhang, Yi-Peng Chen, Shi-Chang Qiao, Feng-Zhen Wang
Summary: The total stacking fault energy (SFE) of GH3536 superalloy was divided into three terms for investigating the temperature dependence. The results revealed a significant temperature dependence for SFE, which explains the occurrence of twinning during plastic deformation at cryogenic temperature. The estimated SFE at ambient temperature matches well with experimental measurement, offering insights into the deformation mechanisms of fcc alloys with low SFE and paving the way for novel materials with excellent resistance to cryogenic temperature.
Article
Multidisciplinary Sciences
Zongrui Pei, Shiteng Zhao, Martin Detrois, Paul D. Jablonski, Jeffrey A. Hawk, David E. Alman, Mark Asta, Andrew M. Minor, Michael C. Gao
Summary: Metallic alloys have been widely used in human civilization due to their balanced strength and ductility. This study proposes a possible mechanism based on the parameter kappa, which enhances the work-hardening ability of high-entropy alloys. The results offer a physical picture of the strengthening effects and can be used as a practical design principle for enhancing the strength-ductility synergy in metallic materials.
NATURE COMMUNICATIONS
(2023)
Article
Metallurgy & Metallurgical Engineering
Pan Liu, Liu-cheng Liu, Hao-ran Gong
Summary: Ab initio calculations are used to investigate the solid solution softening/hardening of the Mo-binary system, revealing that interactions with Ti, Ta, Nb, and W are attractive while interactions with Re and Zr are repulsive. The addition of Re and Zr softens Mo, while W, Ta, Ti, and Nb elements harden Mo through different mechanisms such as altering stacking fault energy and ductility.
JOURNAL OF CENTRAL SOUTH UNIVERSITY
(2021)
Article
Materials Science, Multidisciplinary
Zhibiao Yang, Song Lu, Yanzhong Tian, Zijian Gu, Huahai Mao, Jian Sun, Levente Vitos
Summary: The effects of magnetism and chemical composition on the generalized stacking fault energy surface of Cr-Co-Ni medium entropy alloys were systematically studied using ab initio calculations, revealing their strong influence on deformation modes. These findings are crucial for understanding the deformation behaviors of the alloys and designing plasticity mechanisms based on density functional theory.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Yong Li, Yuanchun Huang, Xieyi Zhang
Summary: In this study, the properties of interfaces of Al3Y|Al were investigated using Ab-initio study. The study focused on interface strength, shear strength, structural stability, electronic density, bonding characteristics, stacking fault energy, and plasticity. The results showed that the interface with ABab or CBAcba stacking style had the highest interface strength, and the Al3Y(111)|Al(111) interface exhibited the best plasticity. This research is significant for the development of advanced structural materials that can be potentially used in automobile, aeronautical, and special industries.
Article
Chemistry, Physical
Yufan Wu, Ji Gu, Min Song
Summary: The trade-off between strength and ductility has been studied for a long time. Designing heterogeneous structures is considered a promising strategy to improve mechanical properties. Researchers fabricated a laminated Cu/Cu-6Al alloy with a graded interfacial region, which effectively relieves stress concentration and provides continuous working hardening ability. The alloy exhibits a combination of high strength and large ductility.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Paul Fons, Alexander V. Kolobov, Yuta Saito
Summary: PCM is a type of nonvolatile electrical memory based upon the local structure of chalcogenide compounds, while iPCM is a form of PCM that greatly improves energy efficiency and may switch between two crystalline states. The effect of electrical fields on proposed iPCM structures varies, with a dilation in the vdW gap observed in all structures possibly facilitating the proposed switching mechanisms.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Igor Moravcik, Martin Zeleny, Antonin Dlouhy, Hynek Hadraba, Larissa Moravcikova-Gouvea, Pavel Papez, Ondrej Fikar, Ivo Dlouhy, Dierk Raabe, Zhiming Li
Summary: This study investigates the effects of interstitial nitrogen and carbon on the stacking fault energy (SFE) of an equiatomic Cobalt-Chromium-Nickel (CoCrNi) medium entropy alloy. The results show that both nitrogen and carbon in solid solution increase the SFE of the alloy, with nitrogen having a more significant effect. Additionally, the SFE of CoCrNi increases after doping with 0.5 atomic percent of interstitial nitrogen.
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Zhongyu Wan, Wenjun Xu, Tianyi Yang, Ruiqin Zhang
Summary: In this study, crystal structure search algorithms were used to explore the possibility of forming unique electrides in the As-Li system. It was found that under appropriate pressure, AsLi7 can exhibit superionic and plastic states, showing higher superconductivity and unusual physical phenomena compared to classical electrides. These findings contribute to the expansion of the research field on electrides.
Article
Chemistry, Physical
Xiang-Yang Liu, Jia-Jia Yang, Wen-Kai Chen, Alexey Akimov, Wei-Hai Fang, Ganglong Cui
Summary: In this study, the interfacial properties of the C-60-Py@MAPbI(3) heterojunction were explored using density functional theory calculations. The results showed that the spin-orbit coupling effects significantly influenced the electron transfer rate, accelerating the transfer of electrons from MAPbI(3) to C-60-Py.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Yuji Ikeda, Fritz Koermann
Summary: Ab initio calculations were performed to study the impact of nitrogen interstitial alloying on the fcc-hcp phase stability of the prototypical CrMnFeCoNi alloy. The distribution of N solution energies correlates with local environments, showing that N addition stabilizes the fcc phase and increases stacking fault energy for the alloy.
JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION
(2021)
Article
Materials Science, Multidisciplinary
Ruobin Chang, Wei Fang, Jiaohui Yan, Haoyang Yu, Xi Bai, Jia Li, Shiying Wang, Shijian Zheng, Fuxing Yin
Summary: The addition of Mo element can increase the strength and ductility of CoCrNi alloy, inducing a higher density of stacking faults during tensile deformation. Ab initio calculation results show the MSAD and SFE values of (CoCrNi)(97)Mo-3 alloy, further discussing the relationship between mechanical properties and MSAD, SFE for various multiple principal element alloys.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Physical
Sohag Biswas, Bryan M. Wong
Summary: This study utilizes metadynamics calculations and molecular dynamics simulations to investigate the dynamics of deprotonation of acetic acid in both bulk and air-water interfacial environments. The findings reveal that the free energy barrier for deprotonation of acetic acid is lower at the air-water interface compared to the bulk, primarily due to intricate solvation shell effects.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Hui Su, Chi Zhang, Shuo Wang, Guangyuan Tian, Chenpeng Xue, Junsheng Wang, Shaokang Guan
Summary: In this study, the solute X (X = Li, Al, Mn, Zn, Y, Zr, Nd, and Gd) solution strengthening in Mg alloys was screened using ab initio density functional theory calculations. The results showed that the strengthening effects of single atom addition were mainly attributed to lattice distortions, while the local ordering arrangements of Mg-X complex contributed most to the strengthening when the solute concentration increased.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Multidisciplinary
Qiuying Du, Baoqi Yin, Si Zhou, Zhixun Luo, Jijun Zhao
Summary: This study observed the high reactivity of Cu-n(-) clusters with O-2, regardless of their open or closed shell structures, and demonstrated the mechanisms of single and double electron transfer models through ab initio calculations. The reaction mechanism between Cu(n)(-)clusters and O-2 provides insights into manipulating the activity and stability of coinage clusters by controlling spin and charge states.
CHINESE CHEMICAL LETTERS
(2022)
Article
Physics, Applied
Li Fu, Chanjuan Shang, Si Zhou, Yu Guo, Jijun Zhao
Summary: This study systematically explores stable one-dimensional structures of transition metal halides and predicts a total of 208 nanowires with diverse electronic and magnetic properties. These nanowires demonstrate many desired characteristics for applications and provide a platform for exploring exotic 1D physics and designing high-performance devices.
APPLIED PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Dan Sun, Jijun Zhao
Summary: The study developed a phase-field model to simulate the hardening effect of sessile loops in tungsten caused by neutron irradiation. Experimental observations showed that the size, spatial distribution, and amount of damage loops have a strong impact on their hindrance to dislocation glide. Furthermore, the location where edge dislocations glide through the damage loops significantly affects the hardening effect.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Physical
Nanshu Liu, Si Zhou, Jijun Zhao
Summary: By rationally designing heterojunctions, spin injection into semiconductors and homogeneous magnetism can be achieved through photoexcitation. Time-dependent molecular dynamics simulations reveal different dynamic behaviors for the majority and minority spin channels in this heterostructure.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Nanoscience & Nanotechnology
Shubin Wang, Song Lu, Mingxu Wu, Donghong Wang, Guoliang Zhu, Changlin Yang, Da Shu, Baode Sun, Levente Vitos
Summary: Compositional tuning can improve the mechanical properties of high-entropy alloys. In this study, reducing Zr content was shown to destabilize the BCC phase and trigger a transformation to the HCP phase. Two medium entropy alloys with excellent mechanical properties were designed through the induced plasticity effect.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Jianpei Xing, Xue Jiang, Zhifeng Liu, Yan Qi, Jijun Zhao
Summary: We discovered a family of two-dimensional oxalate-based metal-organic frameworks (MOFs) with robust spin-polarized Dirac cones. The 2D MOFs of Ni-2(C2O4)(3) and Re-2(C2O4)(3) exhibit intrinsic Dirac spin gapless semiconductor properties, large magnetic moments, high Curie temperatures, and large perpendicular magnetic anisotropy. Furthermore, Re-2(C2O4)(3) displays a topologically nontrivial band gap resulting from spin-orbit coupling.
Article
Chemistry, Multidisciplinary
Shuyi Lin, Yu Guo, Meiling Xu, Jijun Zhao, Yiwei Liang, Xuanhao Yuan, Yiming Zhang, Feilong Wang, Jian Hao, Yinwei Li
Summary: Three thermodynamically stable B-rich 2D B-N compounds, particularly B2N, were predicted with ultraflat surface, direct band gap, and high carrier mobility, making them promising for advanced field-effect transistors.
Article
Chemistry, Multidisciplinary
Shi-Qi Li, Xiangjun Liu, Xujun Wang, Hongsheng Liu, Gang Zhang, Jijun Zhao, Junfeng Gao
Summary: Edge termination is crucial for determining the properties of 2D materials. Ab initio simulations reveal a lowest-energy U-edge [ZZ(U)] reconstruction in bilayer phosphorene, reducing edge energy significantly and potentially dominating. Although ZZ(U) changes the topology of phosphorene nanoribbons, it is difficult to be identified through microscopy images. This edge reconstruction also enhances the thermal conductivity of PNR significantly compared with pristine and Klein edges.
Article
Materials Science, Multidisciplinary
Shi-Qi Li, Chuan He, Hongsheng Liu, Luneng Zhao, Xinlong Xu, Maodu Chen, Lu Wang, Jijun Zhao, Junfeng Gao
Summary: 2D materials, particularly Janus III chalcogenide monolayers, show great potential for nonlinear optical response, especially second harmonic generation (SHG). In this study, the SHG responses of nine Janus structures were systematically evaluated, and GaInTe2 exhibited extremely high out-of-plane SHG response, making it promising for ultraviolet NLO devices.
ADVANCED OPTICAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Yanyan Zhao, Yu Guo, Si Zhou, Jijun Zhao
Summary: By using high-throughput first-principles calculations, this study explores 2D ternary compounds of a transition metal (X = Fe, Mn, Cr), Ge, and Te, and identifies ferromagnetic and antiferromagnetic XGT monolayer structures with practical magnetic transition temperatures. The coupling strength of ferromagnetism in XGT monolayers is related to the ratio of the transition metal element, while the band gap opening is affected by the occupancy of transition metal d states and the Te content. This work provides a unique perspective for designing compound functional materials and enriches the family of 2D magnets for technological applications.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Physics, Multidisciplinary
Qinxi Liu, Jianpei Xing, Zhou Jiang, Yu Guo, Xue Jiang, Yan Qi, Jijun Zhao
Summary: This study uses first-principles calculations to design a stable family of 2D FenGeTe2 (4 <= n <= 7) ultrathin films, which exhibit coexisting itinerant and localized magnetism. A thickness-induced magnetic phase transition is observed by adjusting the Fe3+ and Fe2+ content, revealing a universal mechanism for magnetic coupling in complex magnetic systems.
COMMUNICATIONS PHYSICS
(2022)
Article
Chemistry, Physical
Jie She, Wei Pei, Si Zhou, Jijun Zhao
Summary: This study explores the structural and electronic factors that govern the luminescent properties of ligand-protected metal clusters. By using time-dependent density functional theory calculations, the researchers found that the emission wavelength and fluorescence intensity of a particular gold cluster could be adjusted by substituting the central gold atom with different transition metal atoms. The study also reveals the crucial role of dopants, the gold cage, and ligands in the development of light-emitting behavior.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Applied
Fan Zhang, Xiaolong Wang, Weiwei Gao, Jijun Zhao
Summary: This study investigates the impact of organic cations on the phonon-assisted carrier recombination in two-dimensional perovskites through theoretical simulations. The results reveal that the nonradiative recombination time can be significantly modified by adjusting the organic cations, and demonstrate the correlation between inorganic atom distortions and electron-phonon coupling strength with the nonradiative carrier recombination.
PHYSICAL REVIEW APPLIED
(2022)
Article
Thermodynamics
Yuanyuan Wang, Jijun Zhao
Summary: This study combines the conventional thermal conduction model with the analytical fractal solution to investigate the heat transfer mechanism of microscopic topological structures. The research reveals the significant effects of fractal parameters on the proportion of each phase, the role of gaseous pressure in conducting heat, and the variation of effective thermal conductivity. The study also compares different methods of assessing fractal dimension and modifies the porosity-fractal dimension formula to identify unique microstructures.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Xiaolong Wang, Weiwei Gao, Jijun Zhao
Summary: The study found that applying strain can adjust the excitonic properties of bilayer black phosphorene, changing the contribution of excitons to optical absorption and altering the shape of the first exciton. Strain can reduce the non-adiabatic coupling between VBM and CBM, increasing carrier lifetime.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)