First-principles study of the Al(001)/Al3Ti(001) interfacial properties

Li, Jian; Yang, Yanqing; X, Luo

doi:10.1016/j.commatsci.2012.05.013

Cited by 34 publications

(7 citation statements)

References 67 publications

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“…In view of the limitation of experimental techniques, the first-principles approach has been extensively adopted to investigate the properties of the strengthening intermetallics [ 6 ], such as Al 3 (Ti x V 1-x ) [ 7 ], Al 3 Zr [ 8 ], and Al-TM (TM = Ti, Zr, and Hf) systems [ 9 ]. Besides the properties of the interfaces, precipitates with the Al matrix have also been studied to dissect the strengthening and toughening mechanisms of the precipitates in the matrix, such as the Al/Al 3 Ti interface [ 10 ] and the Al/Al 3 Sc [ 11 ] interface. Nevertheless, the energy and elastic properties of Al 3 TM(TM = Ti, Zr, Sc) and Al 3 (Zr, Sc) phases, as well as the interfacial modes of them with the Al matrix, have not been systematically studied.…”

Section: Introductionmentioning

confidence: 99%

Intermetallic Growth and Interfacial Properties of the Grain Refiners in Al Alloys

Cheng

Chen

et al. 2018

Materials

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Al3TM(TM = Ti, Zr, Hf, Sc) particles acting as effective grain refiners for Al alloys have been receiving extensive attention these days. In order to judge their nucleation behaviors, first-principles calculations are used to investigate their intermetallic and interfacial properties. Based on energy analysis, Al3Zr and Al3Sc are more suitable for use as grain refiners than the other two intermetallic compounds. Interfacial properties show that Al/Al3TM(TM = Ti, Zr, Hf, Sc) interfaces in I-ter interfacial mode exhibit better interface wetting effects due to larger Griffith rupture work and a smaller interface energy. Among these, Al/Al3Sc achieves the lowest interfacial energy, which shows that Sc atoms should get priority for occupying interfacial sites. Additionally, Sc-doped Al/Al3(Zr, Sc) interfacial properties show that Sc can effectively improve the Al/Al3(Zr, Sc) binding strength with the Al matrix. By combining the characteristics of interfaces with the properties of intermetallics, the core-shell structure with Al3Zr-core or Al3Zr(Sc1-1)-core encircled with an Sc-rich shell forms.

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Section: Introductionmentioning

confidence: 99%

Intermetallic Growth and Interfacial Properties of the Grain Refiners in Al Alloys

Cheng

Chen

et al. 2018

Materials

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“…The exploration of interfacial energy of Al-Ce/TiB [18][19][20][21][22][23][24][25][26][27] which can not only accurately provide the atomic structure of interface but also quantitatively predict the interfacial energy. It is the primary purpose of this paper to examine the effects of CeO 2 additive on the dispersion of TiB 2 particles in in situ TiB 2 /Al composite by analysing the existent forms and distribution of Ce element and its influence on the interfacial energy of Al/ TiB 2 interfaces using first principles methods.…”

Section: Introductionmentioning

confidence: 99%

CeO₂ induced dispersive distribution of TiB₂ particles in in situ TiB₂/Al composite

Xue

Yan

Lei

et al. 2014

Materials Science and Technology

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The roles of CeO2 additive during preparation of in situ TiB2/Al composite, alleviating particle settlement in composite melt and significantly improving particle dispersion in final microstructure, are studied in this paper. It is evidenced that the CeO2 additive reacts with Al melts to release Ce solute into the melts, and the released surface active Ce is absorbed in the Al/TiB2 interfaces without any other reaction products. First principles calculations show that the interfacial energy of Al/TiB2 interfaces is reduced owing to the presence of Ce in Al/TiB2 interfacial area. Therefore, the wettability of molten Al on TiB2 surface is increased and the dispersion of TiB2 particles in Al matrix is eventually improved.

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“…First‐principle calculation method provides a practicable way in understanding the electronic properties for bonding interaction at interfacial region between two different phases 34–36 . Few researches concern interfacial system with Ni or CrN has been reported.…”

Section: Introductionmentioning

confidence: 99%

“…First-principle calculation method provides a practicable way in understanding the electronic properties for bonding interaction at interfacial region between two different phases. [34][35][36] Few researches concern interfacial system with Ni or CrN has been reported. Liu et al investigated the structure and properties of Ni(111)/ Cr 2 O 3 (0001) and revealed that Ni-O covalent-ionic bonds are formed in the interfacial region.…”

Section: Introductionmentioning

confidence: 99%

First‐principle calculations of CrN(200)/Ni(111) interface: Atomic structure, stability, and electronic properties

Zhang

Chen

et al. 2020

Surface & Interface Analysis

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Atomic structure, adhesion energy, and electronic properties of the bonding nature at CrN(200)/Ni(111) interfacial region are studied by first‐principle calculations based on density functional theory (DFT). A new method for building the heterostructure of CrN(200)/Ni(111) is proposed to solve the large lattice mismatching between CrN(200) and Ni(111) slab. Three models (OT, ST, and TL) with different interface distance are built up, and the total energy for each of them is calculated. Comparing with other stacking sequence, TL sites with 1.9‐Å spacing at the interfacial region shows the biggest value of adhesion energy after geometry relaxation. Furthermore, the contour of charge density, partial charge density of states, and Bader charge values of the TL sites with 1.9‐Å spacing are plotted out and calculated. Results indicate that covalency bonding between Ni and N ions and metallic bonding between Ni and Cr atoms are formed at the interfacial region.

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First-principles study of the Al(001)/Al3Ti(001) interfacial properties

Cited by 34 publications

References 67 publications

Intermetallic Growth and Interfacial Properties of the Grain Refiners in Al Alloys

Intermetallic Growth and Interfacial Properties of the Grain Refiners in Al Alloys

CeO₂ induced dispersive distribution of TiB₂ particles in in situ TiB₂/Al composite

First‐principle calculations of CrN(200)/Ni(111) interface: Atomic structure, stability, and electronic properties

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First-principles study of the Al(001)/Al3Ti(001) interfacial properties

Cited by 34 publications

References 67 publications

Intermetallic Growth and Interfacial Properties of the Grain Refiners in Al Alloys

Intermetallic Growth and Interfacial Properties of the Grain Refiners in Al Alloys

CeO2 induced dispersive distribution of TiB2 particles in in situ TiB2/Al composite

First‐principle calculations of CrN(200)/Ni(111) interface: Atomic structure, stability, and electronic properties

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CeO₂ induced dispersive distribution of TiB₂ particles in in situ TiB₂/Al composite