### Abstract

In this work, we calculate the finite temperature thermodynamic properties of the binary B2 phases in the Al-Ni-Pt-Ru system, particularly the B2 RuAl phase in the Pt-Al-Ru ternary, through the incorporation of the vibrational and electronic contributions to the total free energy. The harmonic approximation is used to consider the atomic vibrations, with the quasi-harmonic correction to account for volume expansion effects on the vibrational entropy as the temperature increases. The vibrational entropy calculations are incorporated through the supercell approach. The calculated phonon dispersion curves show that the B2 PtRu structure is mechanically unstable at low temperatures, while B2 PtAl is marginally stable. The thermal electronic contribution is added to the total free energy. Finally, the formation enthalpies and entropies of B2 RuAl are calculated as a function of temperature.

Original language | English (US) |
---|---|

Article number | S5.13 |

Pages (from-to) | 529-534 |

Number of pages | 6 |

Journal | Materials Research Society Symposium - Proceedings |

Volume | 842 |

State | Published - 2005 |

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### All Science Journal Classification (ASJC) codes

- Electronic, Optical and Magnetic Materials

### Cite this

*Materials Research Society Symposium - Proceedings*,

*842*, 529-534. [S5.13].

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*Materials Research Society Symposium - Proceedings*, vol. 842, S5.13, pp. 529-534.

**B2 Phases and their defect structures : Pact II. Ah initio vibrational and electronic free energy in the Al-Ni-Pt-Ru system.** / Arroyave, Raymundo; Prins, Sara; Liu, Zi-kui.

Research output: Contribution to journal › Article

TY - JOUR

T1 - B2 Phases and their defect structures

T2 - Pact II. Ah initio vibrational and electronic free energy in the Al-Ni-Pt-Ru system

AU - Arroyave, Raymundo

AU - Prins, Sara

AU - Liu, Zi-kui

PY - 2005

Y1 - 2005

N2 - In this work, we calculate the finite temperature thermodynamic properties of the binary B2 phases in the Al-Ni-Pt-Ru system, particularly the B2 RuAl phase in the Pt-Al-Ru ternary, through the incorporation of the vibrational and electronic contributions to the total free energy. The harmonic approximation is used to consider the atomic vibrations, with the quasi-harmonic correction to account for volume expansion effects on the vibrational entropy as the temperature increases. The vibrational entropy calculations are incorporated through the supercell approach. The calculated phonon dispersion curves show that the B2 PtRu structure is mechanically unstable at low temperatures, while B2 PtAl is marginally stable. The thermal electronic contribution is added to the total free energy. Finally, the formation enthalpies and entropies of B2 RuAl are calculated as a function of temperature.

AB - In this work, we calculate the finite temperature thermodynamic properties of the binary B2 phases in the Al-Ni-Pt-Ru system, particularly the B2 RuAl phase in the Pt-Al-Ru ternary, through the incorporation of the vibrational and electronic contributions to the total free energy. The harmonic approximation is used to consider the atomic vibrations, with the quasi-harmonic correction to account for volume expansion effects on the vibrational entropy as the temperature increases. The vibrational entropy calculations are incorporated through the supercell approach. The calculated phonon dispersion curves show that the B2 PtRu structure is mechanically unstable at low temperatures, while B2 PtAl is marginally stable. The thermal electronic contribution is added to the total free energy. Finally, the formation enthalpies and entropies of B2 RuAl are calculated as a function of temperature.

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UR - http://www.scopus.com/inward/citedby.url?scp=23844464121&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:23844464121

VL - 842

SP - 529

EP - 534

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

SN - 0272-9172

M1 - S5.13

ER -