Site preference of early transition metal elements in C15 NbCr2

Chao Jiang

doi:10.1016/j.actamat.2006.10.020

Site preference of early transition metal elements in C15 NbCr₂

Chao Jiang

Nuclear Science & Technology

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

60 Scopus citations

Abstract

The site preference of early 3d (Ti, V), 4d (Zr, Mo) and 5d (Hf, Ta, W) transition metal elements in C15 NbCr₂ Laves phase was studied using first-principles calculations. According to the present calculations, at T = 0 K, Zr, Hf and Ta consistently have a preference for the Nb sites in Nb-rich, Cr-rich and stoichiometric NbCr₂, while the site preference of Ti, V, Mo and W varies strongly with alloy composition. Using a statistical-mechanical Wagner-Schottky model based on the canonical ensemble, the finite temperature site occupancy behavior of those transition metal elements in NbCr₂ was further predicted. It was found that the site preference of Ti, V, Mo and W also depends strongly on temperature. The calculated results compare favorably with the experimental measurements using ALCHEMI and synchrotron X-ray diffraction techniques.

Original language	English
Pages (from-to)	1599-1605
Number of pages	7
Journal	Acta Materialia
Volume	55
Issue number	5
DOIs	https://doi.org/10.1016/j.actamat.2006.10.020
State	Published - Mar 2007

Keywords

First-principle electron theory
Laves phases
Point defects
Site preference

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10.1016/j.actamat.2006.10.020

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@article{9cbff75e81d440258925fcfe216f9701,

title = "Site preference of early transition metal elements in C15 NbCr2",

abstract = "The site preference of early 3d (Ti, V), 4d (Zr, Mo) and 5d (Hf, Ta, W) transition metal elements in C15 NbCr2 Laves phase was studied using first-principles calculations. According to the present calculations, at T = 0 K, Zr, Hf and Ta consistently have a preference for the Nb sites in Nb-rich, Cr-rich and stoichiometric NbCr2, while the site preference of Ti, V, Mo and W varies strongly with alloy composition. Using a statistical-mechanical Wagner-Schottky model based on the canonical ensemble, the finite temperature site occupancy behavior of those transition metal elements in NbCr2 was further predicted. It was found that the site preference of Ti, V, Mo and W also depends strongly on temperature. The calculated results compare favorably with the experimental measurements using ALCHEMI and synchrotron X-ray diffraction techniques.",

keywords = "First-principle electron theory, Laves phases, Point defects, Site preference",

author = "Chao Jiang",

note = "Funding Information: The author wishes to thank the Office of Naval Research for providing financial support of this work. All calculations were performed using computing facilities at Ames Laboratory (USDOE).",

year = "2007",

month = mar,

doi = "10.1016/j.actamat.2006.10.020",

language = "English",

volume = "55",

pages = "1599--1605",

journal = "Acta Materialia",

issn = "1359-6454",

publisher = "Acta Materialia Inc",

number = "5",

}

TY - JOUR

T1 - Site preference of early transition metal elements in C15 NbCr2

AU - Jiang, Chao

N1 - Funding Information: The author wishes to thank the Office of Naval Research for providing financial support of this work. All calculations were performed using computing facilities at Ames Laboratory (USDOE).

PY - 2007/3

Y1 - 2007/3

N2 - The site preference of early 3d (Ti, V), 4d (Zr, Mo) and 5d (Hf, Ta, W) transition metal elements in C15 NbCr2 Laves phase was studied using first-principles calculations. According to the present calculations, at T = 0 K, Zr, Hf and Ta consistently have a preference for the Nb sites in Nb-rich, Cr-rich and stoichiometric NbCr2, while the site preference of Ti, V, Mo and W varies strongly with alloy composition. Using a statistical-mechanical Wagner-Schottky model based on the canonical ensemble, the finite temperature site occupancy behavior of those transition metal elements in NbCr2 was further predicted. It was found that the site preference of Ti, V, Mo and W also depends strongly on temperature. The calculated results compare favorably with the experimental measurements using ALCHEMI and synchrotron X-ray diffraction techniques.

AB - The site preference of early 3d (Ti, V), 4d (Zr, Mo) and 5d (Hf, Ta, W) transition metal elements in C15 NbCr2 Laves phase was studied using first-principles calculations. According to the present calculations, at T = 0 K, Zr, Hf and Ta consistently have a preference for the Nb sites in Nb-rich, Cr-rich and stoichiometric NbCr2, while the site preference of Ti, V, Mo and W varies strongly with alloy composition. Using a statistical-mechanical Wagner-Schottky model based on the canonical ensemble, the finite temperature site occupancy behavior of those transition metal elements in NbCr2 was further predicted. It was found that the site preference of Ti, V, Mo and W also depends strongly on temperature. The calculated results compare favorably with the experimental measurements using ALCHEMI and synchrotron X-ray diffraction techniques.

KW - First-principle electron theory

KW - Laves phases

KW - Point defects

KW - Site preference

UR - https://www.scopus.com/pages/publications/33846925982

U2 - 10.1016/j.actamat.2006.10.020

DO - 10.1016/j.actamat.2006.10.020

M3 - Article

AN - SCOPUS:33846925982

SN - 1359-6454

VL - 55

SP - 1599

EP - 1605

JO - Acta Materialia

JF - Acta Materialia

IS - 5

ER -

Site preference of early transition metal elements in C15 NbCr₂

Abstract

Keywords

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