Atomic states, potential energies, volumes, stability and brittleness of ordered FCC TiAl2 type alloys

In this paper, the framework of the systematic science of alloys (SSA) is presented. It has been proved that according to the basic information of sequences of characteristic crystals in the FCC Ti-Al system, not only the states, potential energies and volumes of atoms at various lattice points, and...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2005-09, Vol.366 (1-4), p.17-37
Main Authors: XIE, Y. Q, TAO, H. J, PENG, H. J, LI, X. B, LIU, X. B, PENG, K
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Heat capacity
Lattice dynamics
Phonon states and bands, normal modes, and phonon dispersion
Phonons and vibrations in crystal lattices
Physics
Thermal properties of condensed matter
Thermal properties of crystalline solids
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Summary:In this paper, the framework of the systematic science of alloys (SSA) is presented. It has been proved that according to the basic information of sequences of characteristic crystals in the FCC Ti-Al system, not only the states, potential energies and volumes of atoms at various lattice points, and average atomic states, average atomic potential energies, average atomic volumes and lattice constants of the cells, as well as cohesive energies, heats of formation, bulk moduli and Debye temperatures for h- and y-TiA12 compounds can be calculated, but also the compositional variations of the atomic states, atomic potential energies, atomic volumes, lattice constants, cohesive energies, heat of formation, bulk moduli and Debye temperatures of the ordered FCC TiA12 type alloys and their Ti- and Al-components can be calculated by the SSA framework. The average atomic states of h- and y-TiA12 compounds are, respectively.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2005.04.041