Phase diagram and thermodynamic properties of AIPO4 based on first-principles calculations and the quasiharmonic approximation

Riping Wang, Masami Kanzaki

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We calculated the phase diagram of AlPO4 up to 15 GPa and 2,000 K and investigated the thermodynamic properties of the high-pressure phases. The investigated phases include the berlinite, moganite-like, AlVO4, P21/c , and CrVO4 phases. The computational methods used include density functional theory, density functional perturbation theory, and the quasiharmonic approximation. The investigated thermodynamic properties include the thermal equation of state, isothermal bulk modulus, thermal expansivity, and heat capacity. With increasing pressure, the ambient phase berlinite transforms to the moganite-like phase, and then to the AlVO4 and P21/c phases, and further to the CrVO4 phase. The stability fields of the AlVO4 and P21/c phases are similar in pressure but different in temperature, as the AlVO4 phase is stable at low temperatures, whereas the P21/c phase is stable at high temperatures. All of the phase relationships agree well with those obtained by quench experiments, and they support the stabilities of the moganite-like, AlVO4, and P21/c phases, which were not observed in room-temperature compression experiments.

Original languageEnglish
Pages (from-to)15-27
Number of pages13
JournalPhysics and Chemistry of Minerals
Volume42
Issue number1
DOIs
Publication statusPublished - Jul 17 2014

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thermodynamic property
Phase diagrams
Thermodynamic properties
diagram
bulk modulus
heat capacity
equation of state
Specific heat
transform
experiment
temperature
compression
perturbation
Temperature
Computational methods
Equations of state
Density functional theory
Elastic moduli
Experiments
calculation

Keywords

  • AlPO<inf>4</inf>
  • Density functional perturbation theory
  • Density functional theory
  • Phase diagram
  • Quasiharmonic approximation
  • Thermodynamic properties

ASJC Scopus subject areas

  • Geochemistry and Petrology
  • Materials Science(all)

Cite this

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title = "Phase diagram and thermodynamic properties of AIPO4 based on first-principles calculations and the quasiharmonic approximation",
abstract = "We calculated the phase diagram of AlPO4 up to 15 GPa and 2,000 K and investigated the thermodynamic properties of the high-pressure phases. The investigated phases include the berlinite, moganite-like, AlVO4, P21/c , and CrVO4 phases. The computational methods used include density functional theory, density functional perturbation theory, and the quasiharmonic approximation. The investigated thermodynamic properties include the thermal equation of state, isothermal bulk modulus, thermal expansivity, and heat capacity. With increasing pressure, the ambient phase berlinite transforms to the moganite-like phase, and then to the AlVO4 and P21/c phases, and further to the CrVO4 phase. The stability fields of the AlVO4 and P21/c phases are similar in pressure but different in temperature, as the AlVO4 phase is stable at low temperatures, whereas the P21/c phase is stable at high temperatures. All of the phase relationships agree well with those obtained by quench experiments, and they support the stabilities of the moganite-like, AlVO4, and P21/c phases, which were not observed in room-temperature compression experiments.",
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AU - Wang, Riping

AU - Kanzaki, Masami

PY - 2014/7/17

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N2 - We calculated the phase diagram of AlPO4 up to 15 GPa and 2,000 K and investigated the thermodynamic properties of the high-pressure phases. The investigated phases include the berlinite, moganite-like, AlVO4, P21/c , and CrVO4 phases. The computational methods used include density functional theory, density functional perturbation theory, and the quasiharmonic approximation. The investigated thermodynamic properties include the thermal equation of state, isothermal bulk modulus, thermal expansivity, and heat capacity. With increasing pressure, the ambient phase berlinite transforms to the moganite-like phase, and then to the AlVO4 and P21/c phases, and further to the CrVO4 phase. The stability fields of the AlVO4 and P21/c phases are similar in pressure but different in temperature, as the AlVO4 phase is stable at low temperatures, whereas the P21/c phase is stable at high temperatures. All of the phase relationships agree well with those obtained by quench experiments, and they support the stabilities of the moganite-like, AlVO4, and P21/c phases, which were not observed in room-temperature compression experiments.

AB - We calculated the phase diagram of AlPO4 up to 15 GPa and 2,000 K and investigated the thermodynamic properties of the high-pressure phases. The investigated phases include the berlinite, moganite-like, AlVO4, P21/c , and CrVO4 phases. The computational methods used include density functional theory, density functional perturbation theory, and the quasiharmonic approximation. The investigated thermodynamic properties include the thermal equation of state, isothermal bulk modulus, thermal expansivity, and heat capacity. With increasing pressure, the ambient phase berlinite transforms to the moganite-like phase, and then to the AlVO4 and P21/c phases, and further to the CrVO4 phase. The stability fields of the AlVO4 and P21/c phases are similar in pressure but different in temperature, as the AlVO4 phase is stable at low temperatures, whereas the P21/c phase is stable at high temperatures. All of the phase relationships agree well with those obtained by quench experiments, and they support the stabilities of the moganite-like, AlVO4, and P21/c phases, which were not observed in room-temperature compression experiments.

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KW - Quasiharmonic approximation

KW - Thermodynamic properties

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