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    Rights statement: © 2002 The American Physical Society

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Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials

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Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials. / Drummond, Neil; Ackland, G. J.
In: Physical review B, Vol. 65, No. 18, 184104, 25.04.2002.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Drummond, N & Ackland, GJ 2002, 'Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials', Physical review B, vol. 65, no. 18, 184104. https://doi.org/10.1103/PhysRevB.65.184104

APA

Drummond, N., & Ackland, G. J. (2002). Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials. Physical review B, 65(18), Article 184104. https://doi.org/10.1103/PhysRevB.65.184104

Vancouver

Drummond N, Ackland GJ. Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials. Physical review B. 2002 Apr 25;65(18):184104. doi: 10.1103/PhysRevB.65.184104

Author

Drummond, Neil ; Ackland, G. J. / Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials. In: Physical review B. 2002 ; Vol. 65, No. 18.

Bibtex

@article{af22b68a15024817a8744e161c0e1ff1,
title = "Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials",
abstract = "We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase (MgO). We predict the existence of a B1-B2 phase transition at high pressures and temperatures.",
author = "Neil Drummond and Ackland, {G. J.}",
note = "{\textcopyright} 2002 The American Physical Society",
year = "2002",
month = apr,
day = "25",
doi = "10.1103/PhysRevB.65.184104",
language = "English",
volume = "65",
journal = "Physical review B",
issn = "1550-235X",
publisher = "AMER PHYSICAL SOC",
number = "18",

}

RIS

TY - JOUR

T1 - Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials

AU - Drummond, Neil

AU - Ackland, G. J.

N1 - © 2002 The American Physical Society

PY - 2002/4/25

Y1 - 2002/4/25

N2 - We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase (MgO). We predict the existence of a B1-B2 phase transition at high pressures and temperatures.

AB - We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase (MgO). We predict the existence of a B1-B2 phase transition at high pressures and temperatures.

U2 - 10.1103/PhysRevB.65.184104

DO - 10.1103/PhysRevB.65.184104

M3 - Journal article

VL - 65

JO - Physical review B

JF - Physical review B

SN - 1550-235X

IS - 18

M1 - 184104

ER -