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69 results on '"Zhang, Caili"'

23. Zero waste approach towards a sustainable waste management

Author

Awasthi, Abhishek Kumar, primary, Cheela, V.R. Sankar, additional, D’Adamo, Idiano, additional, Iacovidou, Eleni, additional, Islam, M. Rafizul, additional, Johnson, Michael, additional, Miller, T. Reed, additional, Parajuly, Keshav, additional, Parchomenko, Alexej, additional, Radhakrishan, Loganath, additional, Zhao, Min, additional, Zhang, Caili, additional, and Li, Jinhui, additional

Published
2021
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28. Effects of H, O, P, S and N Impurities on the Plasticity De-formation Mechanism of Ni by First-Principles Calculations

Author

Dang Sui-Hu, Zhang Caili, Han Peide, Wang Li-ping, and Li Chun-Xia

Subjects
Metal, Crystallography, Materials science, Deformation mechanism, Impurity, visual_art, General Engineering, Nucleation, visual_art.visual_art_medium, Density functional theory, Plasticity, Crystal twinning, Dissociation (chemistry)
Abstract

The relationships of H, O, P, S, and N impurities with the type of plasticity deformation displayed in Ni were studied using density functional theory. We found that different impurities have different segregation tendencies with regards to Ni. S, P, O, and H are most likely to occupy sites on the Ni surface, especially S and P impurity. S, P, H and O have little effect on the deformation mechanism of Ni when located in the grains of the Ni metal. Conversely, N prefers to occupy these grains, and lowers the generalized-stacking-fault energy for Ni, readily promoting the dissociation of dislocation into segments, and making cleavage fracture less likely to occur, which enhances dislocation nucleation. S, P and N cause a decrease in the plasticity of Ni, but H and O increase the probability of twinning for Ni. However, these impurities do not switch the deformation mechanism of Ni from dislocation-mediated slipping to twinning.

Published
2018

38. The tensile properties and fracture of the Ni/Cr2O3 interface: First principles simulation

Author

Li Hongfei, Zhang Caili, Dong Nan, Liu Hui, Dong Hongbiao, Han Peide, and Li Yuping

Subjects
Materials science, General Computer Science, Tensile fracture, Interface (Java), Metallurgy, General Physics and Astronomy, Charge density, General Chemistry, Computational Mathematics, Atomic configuration, Mechanics of Materials, Ultimate tensile strength, Fracture (geology), General Materials Science, Deformation (engineering), Composite material, Tensile testing
Abstract

The tensile fracture processes of O-terminated Ni(1 1 1)/Cr2O3(0 0 0 1) interface were investigated using first-principles method. The simulation presents the strain–stress relationship, the Ni deformation and the propagation of crack tip. Atomic configuration and charge density indicate the softer Ni layers deform larger than the harder Cr2O3 layers and that fracture occurs along the metal–oxide interface. The process of bond breaking was also elucidated.

Published
2014

39. Effects of aluminum diffusion on the adhesive behavior of the Ni(111)/Cr2O3(0001) interface: First principle study

Author

Li Yuping, Li Hongfei, Han Peide, Dong Hongbiao, Liu Hui, Zhang Caili, Dong Nan, and Lan Aidong

Subjects
Materials science, Nickel alloy, Chemistry(all), General Computer Science, First-principles, Diffusion, Ab initio, General Physics and Astronomy, chemistry.chemical_element, Thermodynamics, Electronic structure, Physics and Astronomy(all), Materials Science(all), Aluminium, Oxidation, General Materials Science, Metallurgy, General Chemistry, Interface, Surface energy, Computational Mathematics, Nickel, chemistry, Mechanics of Materials, Slab, Density functional theory, Computer Science(all)
Abstract

Density functional theory was employed to investigate the structure and properties of Ni/Cr2O3 and Ni/Al2O3/Cr2O3. The O-terminated Ni(1 1 1)/Cr2O3(0 0 0 1) interface was firstly found to be the most stable configuration. Based on this construction, the effects of the Al diffusion at the Ni/Cr2O3 interface were further studied. The results of total energies indicate that Al atoms originating from Ni slab prefer to diffuse into Cr2O3 slab through the interface, resulting in the formation of alumina at the Ni/Cr2O3 interface. Due to the presence of Al atoms, there was an amazing increase in the work of adhesion, whereas the Ni/Al2O3/Cr2O3 interface showed the strongest stability. Moreover, this calculated work well agrees with the reported experimental results.

Published
2013

43. First-Principles Study on the Stabilities of the Intermetallic Compounds in Mg-Nd Alloys

Author

Xu Bingshe, Zhang Caili, Wang Can, Zhang Lu, and Han Peide

Subjects
Materials science, Alloy, Binding energy, General Engineering, Intermetallic, Thermodynamics, Electronic structure, engineering.material, Pseudopotential, Crystallography, Phase (matter), engineering, Density functional theory, Phase diagram
Abstract

Using the first-principle pseudopotential plane wave (PPW) method based on the density functional theory, structural optimization was conducted on various intermetallic compounds of the binary Mg-Nd alloy. With their ground-state energies obtained, the structural stabilities of these intermetallic compounds were studied in terms of formation heat and binding energy of the alloy. The results show that the absolute values of the binding energies of various intermetallic compounds increase with the increase of Nd content, among which the absolute value of the binding energy of MgNd is the greatest while that of Mg 12 Nd is the smallest. It is indicated that among all the intermetallic compounds formed in Mg-Nd, the structure of MgNd is the most stable while that of Mg 12 Nd is the most unstable. This result is consistent with the experiment data. The Mg 12 Nd phase does not exist in the phase diagram of Mg-Nd alloy. In addition, the densities of electronic state of these structures were calculated and an explanation was given in terms of the electronic structure.

Published
2011

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