Thermodynamics of ordered and disordered phases in the binary Mo-Ru system

A.E. Kissavos, Sam Shallcross, L. Kaufman, O. Granas, Andrei Ruban, I.A. Abrikosov

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Abstract

We have performed ab initio calculations of the mixing enthalpy for the Mo-Ru alloy system. Both completely random alloys on the fcc, bcc, and hcp lattices as well as ordered and partially ordered structures based on the hcp lattice and a sigma phase have been examined. Further, we have performed a ground-state search for the Ru-rich region using ab initio derived effective interactions, and find a series of structures below the tie line of the simple compounds. Using the structures from this ground-state search, we are able to make an estimation of the contribution to the total energy due to ordering effects in this system. We find unusually large deviations between calculated and experimental values of the mixing enthalpy for Ru-rich hcp alloys. Our calculations indicate, in agreement with experiment, that there are ordering trends in the system. However, even under assumption of maximal order theoretical results differ substantially from the experiment. Possible reasons for the disagreement are discussed.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume75
Issue number18
Pages (from-to)184203
ISSN0163-1829
DOIs
Publication statusPublished - 2007

Bibliographical note

Copyright 2007 American Physical Society

Keywords

  • MOLYBDENUM
  • TOTAL-ENERGY CALCULATIONS
  • STATE
  • APPROXIMATION
  • WAVE BASIS-SET
  • METALS
  • CR
  • ALLOYS
  • TRANSITIONS
  • AB-INITIO

Cite this

Kissavos, A. E., Shallcross, S., Kaufman, L., Granas, O., Ruban, A., & Abrikosov, I. A. (2007). Thermodynamics of ordered and disordered phases in the binary Mo-Ru system. Physical Review B Condensed Matter, 75(18), 184203. https://doi.org/10.1103/PhysRevB.75.184203
Kissavos, A.E. ; Shallcross, Sam ; Kaufman, L. ; Granas, O. ; Ruban, Andrei ; Abrikosov, I.A. / Thermodynamics of ordered and disordered phases in the binary Mo-Ru system. In: Physical Review B Condensed Matter. 2007 ; Vol. 75, No. 18. pp. 184203.
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abstract = "We have performed ab initio calculations of the mixing enthalpy for the Mo-Ru alloy system. Both completely random alloys on the fcc, bcc, and hcp lattices as well as ordered and partially ordered structures based on the hcp lattice and a sigma phase have been examined. Further, we have performed a ground-state search for the Ru-rich region using ab initio derived effective interactions, and find a series of structures below the tie line of the simple compounds. Using the structures from this ground-state search, we are able to make an estimation of the contribution to the total energy due to ordering effects in this system. We find unusually large deviations between calculated and experimental values of the mixing enthalpy for Ru-rich hcp alloys. Our calculations indicate, in agreement with experiment, that there are ordering trends in the system. However, even under assumption of maximal order theoretical results differ substantially from the experiment. Possible reasons for the disagreement are discussed.",
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Kissavos, AE, Shallcross, S, Kaufman, L, Granas, O, Ruban, A & Abrikosov, IA 2007, 'Thermodynamics of ordered and disordered phases in the binary Mo-Ru system', Physical Review B Condensed Matter, vol. 75, no. 18, pp. 184203. https://doi.org/10.1103/PhysRevB.75.184203

Thermodynamics of ordered and disordered phases in the binary Mo-Ru system. / Kissavos, A.E.; Shallcross, Sam; Kaufman, L.; Granas, O.; Ruban, Andrei; Abrikosov, I.A.

In: Physical Review B Condensed Matter, Vol. 75, No. 18, 2007, p. 184203.

Research output: Contribution to journalJournal articleResearchpeer-review

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T1 - Thermodynamics of ordered and disordered phases in the binary Mo-Ru system

AU - Kissavos, A.E.

AU - Shallcross, Sam

AU - Kaufman, L.

AU - Granas, O.

AU - Ruban, Andrei

AU - Abrikosov, I.A.

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N2 - We have performed ab initio calculations of the mixing enthalpy for the Mo-Ru alloy system. Both completely random alloys on the fcc, bcc, and hcp lattices as well as ordered and partially ordered structures based on the hcp lattice and a sigma phase have been examined. Further, we have performed a ground-state search for the Ru-rich region using ab initio derived effective interactions, and find a series of structures below the tie line of the simple compounds. Using the structures from this ground-state search, we are able to make an estimation of the contribution to the total energy due to ordering effects in this system. We find unusually large deviations between calculated and experimental values of the mixing enthalpy for Ru-rich hcp alloys. Our calculations indicate, in agreement with experiment, that there are ordering trends in the system. However, even under assumption of maximal order theoretical results differ substantially from the experiment. Possible reasons for the disagreement are discussed.

AB - We have performed ab initio calculations of the mixing enthalpy for the Mo-Ru alloy system. Both completely random alloys on the fcc, bcc, and hcp lattices as well as ordered and partially ordered structures based on the hcp lattice and a sigma phase have been examined. Further, we have performed a ground-state search for the Ru-rich region using ab initio derived effective interactions, and find a series of structures below the tie line of the simple compounds. Using the structures from this ground-state search, we are able to make an estimation of the contribution to the total energy due to ordering effects in this system. We find unusually large deviations between calculated and experimental values of the mixing enthalpy for Ru-rich hcp alloys. Our calculations indicate, in agreement with experiment, that there are ordering trends in the system. However, even under assumption of maximal order theoretical results differ substantially from the experiment. Possible reasons for the disagreement are discussed.

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