Cr segregation at C11b/C40 interface in MoSi2-based alloys: A first-principles study

Koretaka Yuge; Kyosuke Kishida; Haruyuki Inui; Yuichiro Koizumi; Koji Hagihara; Takayoshi Nakano

doi:10.1016/j.intermet.2013.06.009

Cr segregation at C11_b/C40 interface in MoSi₂-based alloys: A first-principles study

Koretaka Yuge, Kyosuke Kishida, Haruyuki Inui, Yuichiro Koizumi, Koji Hagihara, Takayoshi Nakano

Materials Processing and Characterization Division

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

10 Citations (Scopus)

Abstract

Based on the first-principles calculation, we investigated Cr segregation behavior at the C11_b/C40 lamellar interface for MoSi ₂-based alloys. We first elucidated the energetically stable interface structure among possible contacts between C11_b and C40, where the interface energy is 1.7 meV/Å². Without inclusion of lattice vibrational contribution to segregation energy, Cr composition at the interface was lower than that at C40 phase, which was inconsistent with the early experimental result. Inclusion of the vibrational contribution successfully resulted in strong Cr segregation at the interface over that at C11_b as well as C40 phase. This indicates that Cr segregation at the most stable interface is a thermodynamically stable state, in which lattice vibration plays a significant role.

Original language	English
Pages (from-to)	165-169
Number of pages	5
Journal	Intermetallics
Volume	42
DOIs	https://doi.org/10.1016/j.intermet.2013.06.009
Publication status	Published - 2013 Jul 29

Keywords

A. Silicides, various
B. Thermodynamic and thermochemical properties
D. Phase interfaces
E. Ab-initio calculations

ASJC Scopus subject areas

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

Access to Document

10.1016/j.intermet.2013.06.009

Fingerprint Dive into the research topics of 'Cr segregation at C11<sub>b</sub>/C40 interface in MoSi<sub>2</sub>-based alloys: A first-principles study'. Together they form a unique fingerprint.

Cite this

@article{45518b60c1934b25b6a7b20a85b1ddfd,

title = "Cr segregation at C11b/C40 interface in MoSi2-based alloys: A first-principles study",

abstract = "Based on the first-principles calculation, we investigated Cr segregation behavior at the C11b/C40 lamellar interface for MoSi 2-based alloys. We first elucidated the energetically stable interface structure among possible contacts between C11b and C40, where the interface energy is 1.7 meV/{\AA}2. Without inclusion of lattice vibrational contribution to segregation energy, Cr composition at the interface was lower than that at C40 phase, which was inconsistent with the early experimental result. Inclusion of the vibrational contribution successfully resulted in strong Cr segregation at the interface over that at C11b as well as C40 phase. This indicates that Cr segregation at the most stable interface is a thermodynamically stable state, in which lattice vibration plays a significant role.",

keywords = "A. Silicides, various, B. Thermodynamic and thermochemical properties, D. Phase interfaces, E. Ab-initio calculations",

author = "Koretaka Yuge and Kyosuke Kishida and Haruyuki Inui and Yuichiro Koizumi and Koji Hagihara and Takayoshi Nakano",

year = "2013",

month = jul,

day = "29",

doi = "10.1016/j.intermet.2013.06.009",

language = "English",

volume = "42",

pages = "165--169",

journal = "Intermetallics",

issn = "0966-9795",

publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Cr segregation at C11b/C40 interface in MoSi2-based alloys

T2 - A first-principles study

AU - Yuge, Koretaka

AU - Kishida, Kyosuke

AU - Inui, Haruyuki

AU - Koizumi, Yuichiro

AU - Hagihara, Koji

AU - Nakano, Takayoshi

PY - 2013/7/29

Y1 - 2013/7/29

N2 - Based on the first-principles calculation, we investigated Cr segregation behavior at the C11b/C40 lamellar interface for MoSi 2-based alloys. We first elucidated the energetically stable interface structure among possible contacts between C11b and C40, where the interface energy is 1.7 meV/Å2. Without inclusion of lattice vibrational contribution to segregation energy, Cr composition at the interface was lower than that at C40 phase, which was inconsistent with the early experimental result. Inclusion of the vibrational contribution successfully resulted in strong Cr segregation at the interface over that at C11b as well as C40 phase. This indicates that Cr segregation at the most stable interface is a thermodynamically stable state, in which lattice vibration plays a significant role.

AB - Based on the first-principles calculation, we investigated Cr segregation behavior at the C11b/C40 lamellar interface for MoSi 2-based alloys. We first elucidated the energetically stable interface structure among possible contacts between C11b and C40, where the interface energy is 1.7 meV/Å2. Without inclusion of lattice vibrational contribution to segregation energy, Cr composition at the interface was lower than that at C40 phase, which was inconsistent with the early experimental result. Inclusion of the vibrational contribution successfully resulted in strong Cr segregation at the interface over that at C11b as well as C40 phase. This indicates that Cr segregation at the most stable interface is a thermodynamically stable state, in which lattice vibration plays a significant role.

KW - A. Silicides, various

KW - B. Thermodynamic and thermochemical properties

KW - D. Phase interfaces

KW - E. Ab-initio calculations

UR - http://www.scopus.com/inward/record.url?scp=84880552582&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84880552582&partnerID=8YFLogxK

U2 - 10.1016/j.intermet.2013.06.009

DO - 10.1016/j.intermet.2013.06.009

M3 - Article

AN - SCOPUS:84880552582

VL - 42

SP - 165

EP - 169

JO - Intermetallics

JF - Intermetallics

SN - 0966-9795

ER -