Modeling of complex ternary structures: Cu-Ni-Pd alloys via first-principles

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Modeling of complex ternary structures : Cu-Ni-Pd alloys via first-principles. / Teeriniemi, J.; Taskinen, P.; Laasonen, K.

In: Computational Materials Science, Vol. 115, No. (1), 01.04.2016, p. 202-207.

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@article{24b4f5dc63cc4267ba04b68e824ead7d,
title = "Modeling of complex ternary structures: Cu-Ni-Pd alloys via first-principles",
abstract = "The structures and energetics of CuNiPd ternary alloys were studied by the ab initio-based cluster expansion method and compared to the results of experimental studies. It is demonstrated that the environments of Ni and Pd remains unchanged when going from dilute Cu1-xatomx to Cu1-xNi0.5xPd0.5x, with Ni forming pure Ni phase and Pd being coordinated by 12 Cu atoms. In Cu57Ni1Pd42, a phase transition β(ordered)→γ(disordered) occurs at approximately 865 K. There are no ordered ternary compounds in the fcc or bcc lattice at 0 K.",
keywords = "Ab initio calculations, Cluster expansion, Phase diagram, Temperature-dependent, Thermodynamic modeling",
author = "J. Teeriniemi and P. Taskinen and K. Laasonen",
year = "2016",
month = "4",
day = "1",
doi = "10.1016/j.commatsci.2015.12.023",
language = "English",
volume = "115",
pages = "202--207",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
number = "(1)",

}

RIS - Download

TY - JOUR

T1 - Modeling of complex ternary structures

T2 - Cu-Ni-Pd alloys via first-principles

AU - Teeriniemi, J.

AU - Taskinen, P.

AU - Laasonen, K.

PY - 2016/4/1

Y1 - 2016/4/1

N2 - The structures and energetics of CuNiPd ternary alloys were studied by the ab initio-based cluster expansion method and compared to the results of experimental studies. It is demonstrated that the environments of Ni and Pd remains unchanged when going from dilute Cu1-xatomx to Cu1-xNi0.5xPd0.5x, with Ni forming pure Ni phase and Pd being coordinated by 12 Cu atoms. In Cu57Ni1Pd42, a phase transition β(ordered)→γ(disordered) occurs at approximately 865 K. There are no ordered ternary compounds in the fcc or bcc lattice at 0 K.

AB - The structures and energetics of CuNiPd ternary alloys were studied by the ab initio-based cluster expansion method and compared to the results of experimental studies. It is demonstrated that the environments of Ni and Pd remains unchanged when going from dilute Cu1-xatomx to Cu1-xNi0.5xPd0.5x, with Ni forming pure Ni phase and Pd being coordinated by 12 Cu atoms. In Cu57Ni1Pd42, a phase transition β(ordered)→γ(disordered) occurs at approximately 865 K. There are no ordered ternary compounds in the fcc or bcc lattice at 0 K.

KW - Ab initio calculations

KW - Cluster expansion

KW - Phase diagram

KW - Temperature-dependent

KW - Thermodynamic modeling

UR - http://www.scopus.com/inward/record.url?scp=84961361249&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2015.12.023

DO - 10.1016/j.commatsci.2015.12.023

M3 - Article

VL - 115

SP - 202

EP - 207

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

IS - (1)

ER -

ID: 1468402