2012
DOI: 10.1007/s10853-012-6399-x
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Effects of temperature and ferromagnetism on the γ-Ni/γ′-Ni3Al interfacial free energy from first principles calculations

Abstract: The temperature dependencies of the c(f.c.c.)-Ni/c 0 -Ni 3 Al(L1 2 ) interfacial free energy for the {100}, {110}, and {111} interfaces are calculated using firstprinciples calculations, including both coherency strain energy and phonon vibrational entropy. Calculations performed including ferromagnetic effects predict that the {100}-type interface has the smallest free energy at different elevated temperatures, while alternatively the {111}-type interface has the smallest free energy when ferromagnetism is ab… Show more

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Cited by 31 publications
(26 citation statements)
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References 38 publications
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“…The cube-on-cube OR between cubic/cubic or cubic/tetragonal crystals having a lattice mismatch of 15% or less is predicted theoretically [22][23][24] and has indeed been frequently observed [25][26][27]. This is also confirmed by this research on the Γ 2 /Γ 1 and α-Fe/Γ 1 ORs.…”
Section: Resultssupporting
confidence: 87%
“…The cube-on-cube OR between cubic/cubic or cubic/tetragonal crystals having a lattice mismatch of 15% or less is predicted theoretically [22][23][24] and has indeed been frequently observed [25][26][27]. This is also confirmed by this research on the Γ 2 /Γ 1 and α-Fe/Γ 1 ORs.…”
Section: Resultssupporting
confidence: 87%
“…The calculated values of from 3-D APT coarsening rate constant data are in good agreement with our first-principles calculations for the {100}-type interface [153]. Table 9 summarizes the calculated constants that are necessary to determine utilizing Eq.…”
Section: The Interfacial Free Energy Of the Gamma (Fcc)/gamma-primesupporting
confidence: 78%
“…In particular, Mao et al [7] applied density functional theory calculations to compute σ as a function of temperature for three different low-index orientations of the interface. Their calculations include the ferromagnetic ordering, coherency strain energy and atomic vibrations.…”
mentioning
confidence: 99%