Thermodynamic analysis of the topologically close packed σ phase in the Co–Cr system

Peisheng Wang; Matthew C. Peters; Ursula R. Kattner; Kamal Choudhary; Gregory B. Olson

doi:10.1016/j.intermet.2018.11.004

Thermodynamic analysis of the topologically close packed σ phase in the Co–Cr system

Peisheng Wang^*, Matthew C. Peters, Ursula R. Kattner, Kamal Choudhary, Gregory B. Olson

^*Corresponding author for this work

Materials Science and Engineering

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

11 Scopus citations

Abstract

Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in a CALPHAD (Calculation of phase diagrams) description has been applied in the present work. It was found that only the results from DFT calculations considering spin-polarization are necessary to obtain a reliable description of the σ phase. The benefits of this method are: the DFT calculation work can be reduced and the CALPHAD description of the magnetic contribution is more reliable. A revised thermodynamic description of the Co–Cr system is presented which gives improved agreement with experimental phase boundary data for the σ phase.

Original language	English (US)
Pages (from-to)	13-20
Number of pages	8
Journal	Intermetallics
Volume	105
DOIs	https://doi.org/10.1016/j.intermet.2018.11.004
State	Published - Feb 2019

Keywords

CALPHAD
Co–Cr
DFT
Magnetism
TCP phase
σ phase

ASJC Scopus subject areas

Chemistry(all)
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

Access to Document

10.1016/j.intermet.2018.11.004

Cite this

@article{d4bcbdbe88894e9eb0d1abda46a8a8c5,

title = "Thermodynamic analysis of the topologically close packed σ phase in the Co–Cr system",

abstract = "Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in a CALPHAD (Calculation of phase diagrams) description has been applied in the present work. It was found that only the results from DFT calculations considering spin-polarization are necessary to obtain a reliable description of the σ phase. The benefits of this method are: the DFT calculation work can be reduced and the CALPHAD description of the magnetic contribution is more reliable. A revised thermodynamic description of the Co–Cr system is presented which gives improved agreement with experimental phase boundary data for the σ phase.",

keywords = "CALPHAD, Co–Cr, DFT, Magnetism, TCP phase, σ phase",

author = "Peisheng Wang and Peters, {Matthew C.} and Kattner, {Ursula R.} and Kamal Choudhary and Olson, {Gregory B.}",

note = "Funding Information: We thank N. Dupin, Calcul Thermodynamique, for helpful discussions. This work was performed under the following financial assistance award 70NANB14H012 from U.S. Department of Commerce , National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD). Publisher Copyright: {\textcopyright} 2018 Elsevier Ltd",

year = "2019",

month = feb,

doi = "10.1016/j.intermet.2018.11.004",

language = "English (US)",

volume = "105",

pages = "13--20",

journal = "Intermetallics",

issn = "0966-9795",

publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Thermodynamic analysis of the topologically close packed σ phase in the Co–Cr system

AU - Wang, Peisheng

AU - Peters, Matthew C.

AU - Kattner, Ursula R.

AU - Choudhary, Kamal

AU - Olson, Gregory B.

N1 - Funding Information: We thank N. Dupin, Calcul Thermodynamique, for helpful discussions. This work was performed under the following financial assistance award 70NANB14H012 from U.S. Department of Commerce , National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD). Publisher Copyright: © 2018 Elsevier Ltd

PY - 2019/2

Y1 - 2019/2

N2 - Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in a CALPHAD (Calculation of phase diagrams) description has been applied in the present work. It was found that only the results from DFT calculations considering spin-polarization are necessary to obtain a reliable description of the σ phase. The benefits of this method are: the DFT calculation work can be reduced and the CALPHAD description of the magnetic contribution is more reliable. A revised thermodynamic description of the Co–Cr system is presented which gives improved agreement with experimental phase boundary data for the σ phase.

AB - Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in a CALPHAD (Calculation of phase diagrams) description has been applied in the present work. It was found that only the results from DFT calculations considering spin-polarization are necessary to obtain a reliable description of the σ phase. The benefits of this method are: the DFT calculation work can be reduced and the CALPHAD description of the magnetic contribution is more reliable. A revised thermodynamic description of the Co–Cr system is presented which gives improved agreement with experimental phase boundary data for the σ phase.

KW - CALPHAD

KW - Co–Cr

KW - DFT

KW - Magnetism

KW - TCP phase

KW - σ phase

UR - http://www.scopus.com/inward/record.url?scp=85056614143&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85056614143&partnerID=8YFLogxK

U2 - 10.1016/j.intermet.2018.11.004

DO - 10.1016/j.intermet.2018.11.004

M3 - Article

C2 - 31579354

AN - SCOPUS:85056614143

SN - 0966-9795

VL - 105

SP - 13

EP - 20

JO - Intermetallics

JF - Intermetallics

ER -

Thermodynamic analysis of the topologically close packed σ phase in the Co–Cr system

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this