Electronic structure, thermodynamic and thermal properties of Ni-Al disordered alloys from LMTO-CPA-DFT calculations

Abrikosov, I. A.; Ruban, Andrei V.; Kats, Daniel; Vekilov, Yu.H.

doi:10.1088/0953-8984/5/9/012

Cited by 24 publications

(6 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This prompted the development of methods to infer vibrational properties from the knowledge of elastic constants. A particularly popular scheme, the MoruzziJanak-Schwarz (MJS) method (Moruzzi et al, 1988), was used in many phase diagram calculations (Abrikosov et al, 1993;Asta et al, 1993;Becker and Sanchez, 1993;Colinet et al, 1994;Mohri, 1994;Mohri et al, 1993;Nakamura and Mohri, 1993;Oh et al, 1994;Sanchez and Becker, 1994;Sanchez et al, 1991;Tseng and Stark, 1994). In the Cd-Mg , Ag-Cu (Sanchez et al, 1991), and Au-Ni (Colinet et al, 1994) systems, agreement with the experimentally measured phase diagrams was substantially improved by including vibrations in this way.…”

Section: A Calculations and Predicted Effects On Phase Stabilitymentioning

confidence: 99%

The effect of lattice vibrations on substitutional alloy thermodynamics

2002

View full text Add to dashboard Cite

A long-standing limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty in accounting for lattice vibrations. A survey of the theoretical and experimental literature seeking to quantify the effect of lattice vibrations on phase stability indicates that they can be significant. Typical vibrational entropy differences between phases are of the order of 0.1 to 0.2k B /atom, which is comparable to the typical values of configurational entropy differences in binary alloys (at most 0.693k B /atom). This article presents the basic formalism underlying ab initio phase diagram calculations, along with the generalization required to account for lattice vibrations. The authors review the various techniques allowing the theoretical calculation and the experimental determination of phonon dispersion curves and related thermodynamic quantities, such as vibrational entropy or free energy. A clear picture of the origin of vibrational entropy differences between phases in an alloy system is presented that goes beyond the traditional bond counting and volume change arguments. Vibrational entropy change can be attributed to the changes in chemical bond stiffness associated with the changes in bond length that take place during a phase transformation. This so-called ''bond stiffness vs bond length'' interpretation both summarizes the key phenomenon driving vibrational entropy changes and provides a practical tool to model them. CONTENTS

show abstract

Section: A Calculations and Predicted Effects On Phase Stabilitymentioning

confidence: 99%

The effect of lattice vibrations on substitutional alloy thermodynamics

2002

View full text Add to dashboard Cite

show abstract

“…The CPA was also reformulated in the framework of the multiple scattering theory 20 and combined with the Korringa-Kohn-Rostoker (KKR) basis [21][22][23] or linear muffin-tin orbital (LMTO) basis 24 sets. It has been used to calculate bulk properties 25 , thermodynamic properties [26][27][28] , the phase stability [29][30][31][32] , magnetic properties [33][34][35] , the surface electronic structure 32,[36][37][38] , segregation 39,40 , and other alloy characteristics.…”

Section: Introductionmentioning

confidence: 99%

Typical-medium multiple-scattering theory for disordered systems with Anderson localization

et al. 2017

View full text Add to dashboard Cite

The typical medium dynamical cluster approximation (TMDCA) is reformulated in the language of multiple scattering theory to make possible first principles calculations of the electronic structure of substitutionally disordered alloys including the effect of Anderson localization. The TMDCA allows for a systematic inclusion of non-local multi-site correlations and at same time provides an order parameter, the typical density of states, for the Anderson localization transition. The relation between the dynamical cluster approximation and the multiple scattering theory is analyzed, and is illustrated for a tight-binding model.

show abstract

“…The success of the CPA is to a large extent associated with its formulation in the framework of the multiple scattering theory given by Györffy. 3 Combined with the Korringa-Kohn-Rostoker ͑KKR͒ basis set or the linear muffin-tin orbital ͑LMTO͒ basis set, the CPA has been used for calculations of bulk electronic structure, 4 ground state thermodynamic properties, [5][6][7][8][9][10][11][12][13][14][15] phase stabilities, [16][17][18][19][20][21] magnetic properties, [22][23][24][25][26][27][28][29] surface electronic structure, [30][31][32][33] segregations, [34][35][36][37] and many other characteristics of alloys.…”

Section: Introductionmentioning

confidence: 99%

Applicability of the coherent-potential approximation in the theory of random alloys

Abrikosov

Johansson

1998

Phys. Rev. B

View full text Add to dashboard Cite

The applicability of the coherent-potential approximation ͑CPA͒ for the description of electronic properties of completely random alloys is investigated. This is done by calculating the density of states and the total energy for different systems and by comparing the results with those obtained for large supercells consisting of up to 320 atoms in the framework of the order-N locally self-consistent Green's function method. Thereby it is found that in the framework of the CPA one obtains a reliable description of the electronic structure of random alloys. The total energy of a completely disordered alloy can also be reliably estimated provided an appropriate account is given for the electrostatic contribution to the one-electron potential and energy. Therefore, we conclude that the CPA can be safely applied to study the influence of disorder on various properties of metallic alloys for which the muffin-tin or atomic sphere approximation is sufficient and the chemical contribution to the total energy dominates. ͓S0163-1829͑98͒03122-1͔

show abstract

Electronic structure, thermodynamic and thermal properties of Ni-Al disordered alloys from LMTO-CPA-DFT calculations

Cited by 24 publications

References 36 publications

The effect of lattice vibrations on substitutional alloy thermodynamics

The effect of lattice vibrations on substitutional alloy thermodynamics

Typical-medium multiple-scattering theory for disordered systems with Anderson localization

Applicability of the coherent-potential approximation in the theory of random alloys

Contact Info

Product

Resources

About