Electronic structure and phase stability: Effect of a Bain transformation on the thermodynamic properties of substitutional alloys

In this paper, we employ first-principles methods based on electronic density functional theory (DFT) to investigate the phase stability, elastic and thermodynamic properties of Zr – Al binary substitutional alloys which are Zr 3 Al , Zr 2 Al , ZrAl , ZrAl 2 and ZrAl 3. By analyzing the elastic constants and enthalpy of formation, those phases both satisfy the generalized stability criteria and the results show that ZrAl 2 is the most stable. Due to high bulk modulus B, shear modulus G and Youngs modulus Y, ZrAl 2 also possesses excellent mechanical properties. Moreover, it is expected that there will be covalent bonding between Zr and Al atom in ZrAl 2 compound, which is confirmed by the electronic structure and the differences of charge density discussions. In the end, based on the calculated elastic modulus, the elastic wave velocity, Debye temperature ΘD and specific heat CV are discussed. As a result, ZrAl 3 possesses the highest Debye temperature and sound velocity, meaning a larger associated thermal conductivity and higher melting temperature.

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L21 and XA ordering effect on phase stability, electronic structure, magnetic and thermodynamic properties in Scandium-Based Full-Heusler Alloys Sc2CoZ (Z = Al, Ga, In)

The European Physical Journal B ◽

10.1140/epjb/e2020-10295-x ◽

2020 ◽

Vol 93 (12) ◽

Author(s):

Salem Hebri ◽

Djillali Bensaid

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

Phase Stability ◽

Heusler Alloys ◽

Full Heusler ◽

Full Heusler Alloys

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A Comparative First Principles Study of Phase Stability in Ni-Ti and Ni-Al Alloys Around Equiatomic Composition

MRS Proceedings ◽

10.1557/proc-186-59 ◽

1990 ◽

Vol 186 ◽

Cited By ~ 3

Author(s):

P.E.A. Turchi ◽

M. Sluiter ◽

F.J. Pinski ◽

D.D. Johnson

Keyword(s):

Electronic Structure ◽

Internal Energy ◽

Phase Stability ◽

First Principles ◽

Al Alloys ◽

Equiatomic Composition ◽

Potential Approximation ◽

Dependent Part ◽

Substitutional Alloys ◽

Effective Cluster

AbstractElectronic structure and phase stability properties of Ni-Ti and Ni-Al around equiatomic composition are investigated with a first principles approach. The study is based upon the generalized purturbation method applied to the Korringa-Kohn-Rostoker multiple scattering formulation of the coherent potential approximation. Within this framework, effective cluster interactions which build up the configuration-dependent part of the internal energy are calculated. The strength of ordering tendencies in both bcc-based substitutional alloys is compared and contrasted in terms of hybridisation effects, in relation with experimental evidences.

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First-principle study of phase stability, electronic structure and thermodynamic properties of cadmium sulfide under high pressure

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2014.01.021 ◽

2014 ◽

Vol 75 (5) ◽

pp. 662-669 ◽

Cited By ~ 7

Author(s):

Zhou Ping ◽

Liu Zhifeng ◽

Wang xinqiang ◽

Zhou Mu ◽

Hu Chenghua ◽

...

Keyword(s):

High Pressure ◽

Electronic Structure ◽

Thermodynamic Properties ◽

Cadmium Sulfide ◽

Phase Stability ◽

First Principle

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Theoretical Investigation of Phase Stability in Ti-V and Ti-Cr Substitutional Alloys

MRS Proceedings ◽

10.1557/proc-186-95 ◽

1990 ◽

Vol 186 ◽

Author(s):

M. Sluiter ◽

P.E.A. Turchi

Keyword(s):

Experimental Data ◽

Electronic Structure ◽

Phase Diagrams ◽

Theoretical Investigation ◽

Phase Stability ◽

Effective Pair ◽

Structure Description ◽

Substitutional Alloys ◽

Pair Interactions

AbstractThe phase stability of Ti-V and Ti-Cr alloys is examined within the context of an electronic structure description. Energies of mixing, effective pair interactions, and phase diagrams are computed and compared to available experimental data. A metastable distorted B2 type of structure is predicted in near equiatomic Ti-Cr.

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