Density functional theory-based database development and CALPHAD automation

Yi Wang; Shunli Shang; Long Qing Chen; Zi Kui Liu

doi:10.1007/s11837-013-0751-8

Density functional theory-based database development and CALPHAD automation

Yi Wang, Shunli Shang, Long Qing Chen, Zi Kui Liu

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

We report our research activities on density functional theory-based alloy thermodynamics, including method/software developments, the integration of first-principles calculations, CALPHAD modeling, and the automation of phase diagram calculations. Examples to be discussed include phonon dispersions of rhombohedral BiFeO₃, the solution to the long-outstanding problem of imaginary phonon frequencies for cubic perovskites using EuTiO₃ as an example, the calculation of excess specific heat for the magnetic phase transition in EuTiO₃, and the automated calculation of a phase diagram for the Al-Mg system.

Original language	English (US)
Pages (from-to)	1533-1539
Number of pages	7
Journal	JOM
Volume	65
Issue number	11
DOIs	https://doi.org/10.1007/s11837-013-0751-8
State	Published - Nov 2013

All Science Journal Classification (ASJC) codes

General Materials Science
General Engineering

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10.1007/s11837-013-0751-8

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@article{358d918bc53b4dfabc64abd990b2bf22,

title = "Density functional theory-based database development and CALPHAD automation",

abstract = "We report our research activities on density functional theory-based alloy thermodynamics, including method/software developments, the integration of first-principles calculations, CALPHAD modeling, and the automation of phase diagram calculations. Examples to be discussed include phonon dispersions of rhombohedral BiFeO3, the solution to the long-outstanding problem of imaginary phonon frequencies for cubic perovskites using EuTiO3 as an example, the calculation of excess specific heat for the magnetic phase transition in EuTiO3, and the automated calculation of a phase diagram for the Al-Mg system.",

author = "Yi Wang and Shunli Shang and Chen, {Long Qing} and Liu, {Zi Kui}",

note = "Funding Information: This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-07ER46417 (to Y.W. and L.Q.C.) and by the National Science Foundation (NSF) through Grant No. CHE-1230924 (to Y.W., S.L.S., and Z.K.L.). First-principles calculations were conducted at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and the Penn State LION clusters funded by the NSF through Grant No. OCI-0821527.",

year = "2013",

month = nov,

doi = "10.1007/s11837-013-0751-8",

language = "English (US)",

volume = "65",

pages = "1533--1539",

journal = "JOM",

issn = "1047-4838",

publisher = "Minerals, Metals and Materials Society",

number = "11",

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TY - JOUR

T1 - Density functional theory-based database development and CALPHAD automation

AU - Wang, Yi

AU - Shang, Shunli

AU - Chen, Long Qing

AU - Liu, Zi Kui

N1 - Funding Information: This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-07ER46417 (to Y.W. and L.Q.C.) and by the National Science Foundation (NSF) through Grant No. CHE-1230924 (to Y.W., S.L.S., and Z.K.L.). First-principles calculations were conducted at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and the Penn State LION clusters funded by the NSF through Grant No. OCI-0821527.

PY - 2013/11

Y1 - 2013/11

N2 - We report our research activities on density functional theory-based alloy thermodynamics, including method/software developments, the integration of first-principles calculations, CALPHAD modeling, and the automation of phase diagram calculations. Examples to be discussed include phonon dispersions of rhombohedral BiFeO3, the solution to the long-outstanding problem of imaginary phonon frequencies for cubic perovskites using EuTiO3 as an example, the calculation of excess specific heat for the magnetic phase transition in EuTiO3, and the automated calculation of a phase diagram for the Al-Mg system.

AB - We report our research activities on density functional theory-based alloy thermodynamics, including method/software developments, the integration of first-principles calculations, CALPHAD modeling, and the automation of phase diagram calculations. Examples to be discussed include phonon dispersions of rhombohedral BiFeO3, the solution to the long-outstanding problem of imaginary phonon frequencies for cubic perovskites using EuTiO3 as an example, the calculation of excess specific heat for the magnetic phase transition in EuTiO3, and the automated calculation of a phase diagram for the Al-Mg system.

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SP - 1533

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JO - JOM

JF - JOM

IS - 11

ER -

Density functional theory-based database development and CALPHAD automation

Abstract

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