A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe

Hong Ding; Shenyan Huang; Gautam Ghosh; Peter K. Liaw; Mark Asta

doi:10.1016/j.scriptamat.2012.06.010

A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe

Hong Ding^*, Shenyan Huang, Gautam Ghosh, Peter K. Liaw, Mark Asta

^*Corresponding author for this work

Materials Science and Engineering

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

24 Scopus citations

Abstract

The impurity diffusivities (D) of the 5d transition metal solutes, Ta-Au, in α-Fe have been computed within a framework combining density-functional-theory calculations, harmonic transition-state theory, the Le Claire nine-frequency model and semi-empirical corrections for magnetic disorder. The calculated diffusion constants show a trend vs. atomic number featuring minimum values corresponding to Re and Os, at the center of the transition metal series. The results for D are correlated with minima and maxima in the magnitudes of the solute-vacancy binding energy and migration energy, respectively.

Original language	English (US)
Pages (from-to)	732-735
Number of pages	4
Journal	Scripta Materialia
Volume	67
Issue number	7-8
DOIs	https://doi.org/10.1016/j.scriptamat.2012.06.010
State	Published - Oct 2012

Keywords

Density functional theory
Ferritic alloys
Harmonic transition state theory
Impurity diffusion

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys

Access to Document

10.1016/j.scriptamat.2012.06.010

Cite this

@article{a7b5749899bb4686a4cf68de1e1f5b2e,

title = "A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe",

abstract = "The impurity diffusivities (D) of the 5d transition metal solutes, Ta-Au, in α-Fe have been computed within a framework combining density-functional-theory calculations, harmonic transition-state theory, the Le Claire nine-frequency model and semi-empirical corrections for magnetic disorder. The calculated diffusion constants show a trend vs. atomic number featuring minimum values corresponding to Re and Os, at the center of the transition metal series. The results for D are correlated with minima and maxima in the magnitudes of the solute-vacancy binding energy and migration energy, respectively.",

keywords = "Density functional theory, Ferritic alloys, Harmonic transition state theory, Impurity diffusion",

author = "Hong Ding and Shenyan Huang and Gautam Ghosh and Liaw, {Peter K.} and Mark Asta",

note = "Funding Information: This work was supported by the US Department of Energy (DOE), Office of Fossil Energy , under Grant No. DE-FG000568 . The work made use of computational resources provided by (i) the National Energy Research Scientific Computing Center, supported by the Office of Science of the US DOE under Contract No. DE-AC02-05CH11231 and (ii) an allocation provided by the National Science Foundation, on Kraken at the National Institute for Computational Sciences. ",

year = "2012",

month = oct,

doi = "10.1016/j.scriptamat.2012.06.010",

language = "English (US)",

volume = "67",

pages = "732--735",

journal = "Scripta Materialia",

issn = "1359-6462",

publisher = "Elsevier Limited",

number = "7-8",

}

TY - JOUR

T1 - A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe

AU - Ding, Hong

AU - Huang, Shenyan

AU - Ghosh, Gautam

AU - Liaw, Peter K.

AU - Asta, Mark

N1 - Funding Information: This work was supported by the US Department of Energy (DOE), Office of Fossil Energy , under Grant No. DE-FG000568 . The work made use of computational resources provided by (i) the National Energy Research Scientific Computing Center, supported by the Office of Science of the US DOE under Contract No. DE-AC02-05CH11231 and (ii) an allocation provided by the National Science Foundation, on Kraken at the National Institute for Computational Sciences.

PY - 2012/10

Y1 - 2012/10

N2 - The impurity diffusivities (D) of the 5d transition metal solutes, Ta-Au, in α-Fe have been computed within a framework combining density-functional-theory calculations, harmonic transition-state theory, the Le Claire nine-frequency model and semi-empirical corrections for magnetic disorder. The calculated diffusion constants show a trend vs. atomic number featuring minimum values corresponding to Re and Os, at the center of the transition metal series. The results for D are correlated with minima and maxima in the magnitudes of the solute-vacancy binding energy and migration energy, respectively.

AB - The impurity diffusivities (D) of the 5d transition metal solutes, Ta-Au, in α-Fe have been computed within a framework combining density-functional-theory calculations, harmonic transition-state theory, the Le Claire nine-frequency model and semi-empirical corrections for magnetic disorder. The calculated diffusion constants show a trend vs. atomic number featuring minimum values corresponding to Re and Os, at the center of the transition metal series. The results for D are correlated with minima and maxima in the magnitudes of the solute-vacancy binding energy and migration energy, respectively.

KW - Density functional theory

KW - Ferritic alloys

KW - Harmonic transition state theory

KW - Impurity diffusion

UR - http://www.scopus.com/inward/record.url?scp=84865526598&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84865526598&partnerID=8YFLogxK

U2 - 10.1016/j.scriptamat.2012.06.010

DO - 10.1016/j.scriptamat.2012.06.010

M3 - Article

AN - SCOPUS:84865526598

SN - 1359-6462

VL - 67

SP - 732

EP - 735

JO - Scripta Materialia

JF - Scripta Materialia

IS - 7-8

ER -

A computational study of impurity diffusivities for 5d transition metal solutes in α-Fe

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this