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
N1 - Funding Information:
This research was supported by Advanced Low Carbon Technology Research and Development Program of the Japan Science and Technology Agency (JST).
PY - 2013
Y1 - 2013
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
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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 -