Atomistic Modeling Of Ternary And Quaternary Ordered Intermetallic Alloys

The change in site preference in NiAl(Ti,Cu) alloys with concentration is examined experimentally via ALCHEMI and theoretically using the Bozzolo-Ferrante-Smith (BFS) method for alloys. Results for the site occupancy of Ti and Cu additions as a function of ccncentration are determined experimentally for five alloys. These results are reproduced with large-scale BFS-based Monte Carlo atomistic simulations. The original set of five alloys is extended to 25 concentrations, which are modeled by means of the BFS method for alloys, showing in mcre detail the compositional range over which major changes in behavior occur. A simple but powerful approach based on the definition of atomic local environments also is introduced to describe energetically the interactions between the various elements and therefore to explain the observed behavior.

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Atomistic modeling of quaternary alloys: Ti and Cu in NiAl

Bozzolo

Mosca

Wilson

et al. 2002

Metall Mater Trans B

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First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

Tang

Gao

et al. 2018

Crystals

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Abstract:In this paper, the electronic, mechanical and thermodynamic properties of AlNi 2 Ti are studied by first-principles calculations in order to reveal the influence of AlNi 2 Ti as an interfacial phase on ZTA (zirconia toughened alumina)/Fe. The results show that AlNi 2 Ti has relatively high mechanical properties, which will benefit the impact or wear resistance of the ZTA/Fe composite. The values of bulk, shear and Young's modulus are 164.2, 63.2 and 168.1 GPa respectively, and the hardness of AlNi 2 Ti (4.4 GPa) is comparable to common ferrous materials. The intrinsic ductile nature and strong metallic bonding character of AlNi 2 Ti are confirmed by B/G and Poisson's ratio. AlNi 2 Ti shows isotropy bulk modulus and anisotropic elasticity in different crystallographic directions. At room temperature, the linear thermal expansion coefficient (LTEC) of AlNi 2 Ti estimated by quasi-harmonic approximation (QHA) based on Debye model is 10.6 × 10 −6 K −1 , close to LTECs of zirconia toughened alumina and iron. Therefore, the thermal matching of ZTA/Fe composite with AlNi 2 Ti interfacial phase can be improved. Other thermodynamic properties including Debye temperature, sound velocity, thermal conductivity and heat capacity, as well as electronic properties, are also calculated.

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Atomistic Modeling Of Ternary And Quaternary Ordered Intermetallic Alloys

Cited by 2 publications

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Atomistic modeling of quaternary alloys: Ti and Cu in NiAl

Atomistic modeling of quaternary alloys: Ti and Cu in NiAl

First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

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