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

J. Teeriniemi; P. Taskinen; K. Laasonen

doi:10.1016/j.commatsci.2015.12.023

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

J. Teeriniemi^*
, P. Taskinen
, K. Laasonen

^*Tämän työn vastaava kirjoittaja

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

3 Sitaatiot (Scopus)

Abstrakti

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 Cu_1-xatom_x to Cu_1-xNi_0.5xPd_0.5x, 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.

Alkuperäiskieli	Englanti
Sivut	202-207
Sivumäärä	6
Julkaisu	Computational Materials Science
Vuosikerta	115
Numero	(1)
DOI - pysyväislinkit	https://doi.org/10.1016/j.commatsci.2015.12.023
Tila	Julkaistu - 1 huhtik. 2016
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

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10.1016/j.commatsci.2015.12.023

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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 = apr,

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)",

}

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 - https://www.scopus.com/pages/publications/84961361249

U2 - 10.1016/j.commatsci.2015.12.023

DO - 10.1016/j.commatsci.2015.12.023

M3 - Article

SN - 0927-0256

VL - 115

SP - 202

EP - 207

JO - Computational Materials Science

JF - Computational Materials Science

IS - (1)

ER -

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

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