Abstract
Self-diffusion coefficients for fcc Ni are obtained as a function of temperature by first-principles calculations based on density functional theory within the local density approximation. To provide the minimum energy pathway and the associated saddle point structures of an elementary atomic jump, the nudged elastic band method is employed. Two magnetic settings, ferromagnetic and non-magnetic, and two vibrational contribution calculation methods, the phonon supercell approach and the Debye model, create four calculation settings for the self-diffusion coefficient in nickel. The results from these four methods are compared to each other and presented with the known experimental data. The use of the Debye model in lieu of the phonon supercell approach is shown to be a viable and computationally time saving alternative for the finite temperature thermodynamic properties. Consistent with other observations in the literature, the use of the phonon supercell approach for the calculation of the finite temperature thermodynamic properties within the LDA results in an underestimation of the diffusion coefficient with respect to experimental data. The calculated Ni self-diffusion coefficients for all four conditions in the present work are compared to a statistical consensus analysis previously performed on all known experimental self-diffusion data. With the exception of the NM phonon setting, the other three conditions fall within the 95% confidence interval for the consensus analysis.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 17-23 |
| Number of pages | 7 |
| Journal | Computational Materials Science |
| Volume | 86 |
| DOIs | |
| State | Published - Apr 15 2014 |
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All Science Journal Classification (ASJC) codes
- Computer Science(all)
- Chemistry(all)
- Materials Science(all)
- Mechanics of Materials
- Physics and Astronomy(all)
- Computational Mathematics
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A first-principles study of self-diffusion coefficients of fcc Ni. / Hargather, Chelsey Z.; Shang, Shun Li; Liu, Zi Kui; Du, Y.
In: Computational Materials Science, Vol. 86, 15.04.2014, p. 17-23.Research output: Contribution to journal › Article
TY - JOUR
T1 - A first-principles study of self-diffusion coefficients of fcc Ni
AU - Hargather, Chelsey Z.
AU - Shang, Shun Li
AU - Liu, Zi Kui
AU - Du, Y.
PY - 2014/4/15
Y1 - 2014/4/15
N2 - Self-diffusion coefficients for fcc Ni are obtained as a function of temperature by first-principles calculations based on density functional theory within the local density approximation. To provide the minimum energy pathway and the associated saddle point structures of an elementary atomic jump, the nudged elastic band method is employed. Two magnetic settings, ferromagnetic and non-magnetic, and two vibrational contribution calculation methods, the phonon supercell approach and the Debye model, create four calculation settings for the self-diffusion coefficient in nickel. The results from these four methods are compared to each other and presented with the known experimental data. The use of the Debye model in lieu of the phonon supercell approach is shown to be a viable and computationally time saving alternative for the finite temperature thermodynamic properties. Consistent with other observations in the literature, the use of the phonon supercell approach for the calculation of the finite temperature thermodynamic properties within the LDA results in an underestimation of the diffusion coefficient with respect to experimental data. The calculated Ni self-diffusion coefficients for all four conditions in the present work are compared to a statistical consensus analysis previously performed on all known experimental self-diffusion data. With the exception of the NM phonon setting, the other three conditions fall within the 95% confidence interval for the consensus analysis.
AB - Self-diffusion coefficients for fcc Ni are obtained as a function of temperature by first-principles calculations based on density functional theory within the local density approximation. To provide the minimum energy pathway and the associated saddle point structures of an elementary atomic jump, the nudged elastic band method is employed. Two magnetic settings, ferromagnetic and non-magnetic, and two vibrational contribution calculation methods, the phonon supercell approach and the Debye model, create four calculation settings for the self-diffusion coefficient in nickel. The results from these four methods are compared to each other and presented with the known experimental data. The use of the Debye model in lieu of the phonon supercell approach is shown to be a viable and computationally time saving alternative for the finite temperature thermodynamic properties. Consistent with other observations in the literature, the use of the phonon supercell approach for the calculation of the finite temperature thermodynamic properties within the LDA results in an underestimation of the diffusion coefficient with respect to experimental data. The calculated Ni self-diffusion coefficients for all four conditions in the present work are compared to a statistical consensus analysis previously performed on all known experimental self-diffusion data. With the exception of the NM phonon setting, the other three conditions fall within the 95% confidence interval for the consensus analysis.
UR - http://www.scopus.com/inward/record.url?scp=84893832318&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84893832318&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2014.01.003
DO - 10.1016/j.commatsci.2014.01.003
M3 - Article
AN - SCOPUS:84893832318
VL - 86
SP - 17
EP - 23
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -