A first-principles study of self-diffusion coefficients of fcc Ni

Chelsey Z. Hargather, Shun Li Shang, Zi Kui Liu, Y. Du

Research output: Contribution to journalArticle

20 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)17-23
Number of pages7
JournalComputational Materials Science
Volume86
DOIs
StatePublished - Apr 15 2014

Fingerprint

Self-diffusion
Phonon
First-principles
Diffusion Coefficient
diffusion coefficient
Thermodynamic Properties
Finite Temperature
thermodynamic properties
Experimental Data
Thermodynamic properties
First-principles Calculation
Nickel
saddle points
Saddlepoint
Local density approximation
Density Functional
statistical analysis
Exception
temperature
Confidence interval

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

@article{6a5c6efced7f4052ab06551dedcfcb6d,
title = "A first-principles study of self-diffusion coefficients of fcc Ni",
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.",
author = "Hargather, {Chelsey Z.} and Shang, {Shun Li} and Liu, {Zi Kui} and Y. Du",
year = "2014",
month = "4",
day = "15",
doi = "10.1016/j.commatsci.2014.01.003",
language = "English (US)",
volume = "86",
pages = "17--23",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

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 journalArticle

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 -