Ab initio calculations and experimental determination of the structure of Cr2AlC

Jochen M. Schneider; Zhimei Sun; Raphael Mertens; Fatih Uestel; Rajeev Ahuja

doi:10.1016/j.ssc.2004.02.047

Ab initio calculations and experimental determination of the structure of Cr₂AlC

Jochen M. Schneider^*
, Zhimei Sun
, Raphael Mertens
, Fatih Uestel
, Rajeev Ahuja

^*Corresponding author for this work

RWTH Aachen University
Uppsala University

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

201 Scopus citations

Abstract

We have calculated the equilibrium volume and the density of states (DOS) of Cr₂AlC for antiferromagnetic (AFM), ferromagnetic (FM) and paramagnetic (PM) configurations by ab initio total energy calculations. Based on a comparison of the cohesive energies as well as the DOS for all three magnetic configurations we have identified the FM configuration to be metastable. Furthermore, we report the structural characterization of polycrystalline Cr₂AlC thin films grown by magnetron sputtering. Our calculated interplanar distances and equilibrium volume for the PM and AFM configurations are in good agreement with our experiment. The charge density distribution suggests that the chemical bonding between Cr and C in Cr ₂AlC is very similar to the one in cubic CrC.

Original language	English
Pages (from-to)	445-449
Number of pages	5
Journal	Solid State Communications
Volume	130
Issue number	7
DOIs	https://doi.org/10.1016/j.ssc.2004.02.047
State	Published - May 2004
Externally published	Yes

Keywords

A. CrAlC
A. Thin films
C. Structure
D. Ab initio calculations
E. Magnetron sputtering

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10.1016/j.ssc.2004.02.047

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title = "Ab initio calculations and experimental determination of the structure of Cr2AlC",

abstract = "We have calculated the equilibrium volume and the density of states (DOS) of Cr2AlC for antiferromagnetic (AFM), ferromagnetic (FM) and paramagnetic (PM) configurations by ab initio total energy calculations. Based on a comparison of the cohesive energies as well as the DOS for all three magnetic configurations we have identified the FM configuration to be metastable. Furthermore, we report the structural characterization of polycrystalline Cr2AlC thin films grown by magnetron sputtering. Our calculated interplanar distances and equilibrium volume for the PM and AFM configurations are in good agreement with our experiment. The charge density distribution suggests that the chemical bonding between Cr and C in Cr 2AlC is very similar to the one in cubic CrC.",

keywords = "A. CrAlC, A. Thin films, C. Structure, D. Ab initio calculations, E. Magnetron sputtering",

author = "Schneider, \{Jochen M.\} and Zhimei Sun and Raphael Mertens and Fatih Uestel and Rajeev Ahuja",

year = "2004",

month = may,

doi = "10.1016/j.ssc.2004.02.047",

language = "英语",

volume = "130",

pages = "445--449",

journal = "Solid State Communications",

issn = "0038-1098",

publisher = "Elsevier Ltd",

number = "7",

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TY - JOUR

T1 - Ab initio calculations and experimental determination of the structure of Cr2AlC

AU - Schneider, Jochen M.

AU - Sun, Zhimei

AU - Mertens, Raphael

AU - Uestel, Fatih

AU - Ahuja, Rajeev

PY - 2004/5

Y1 - 2004/5

N2 - We have calculated the equilibrium volume and the density of states (DOS) of Cr2AlC for antiferromagnetic (AFM), ferromagnetic (FM) and paramagnetic (PM) configurations by ab initio total energy calculations. Based on a comparison of the cohesive energies as well as the DOS for all three magnetic configurations we have identified the FM configuration to be metastable. Furthermore, we report the structural characterization of polycrystalline Cr2AlC thin films grown by magnetron sputtering. Our calculated interplanar distances and equilibrium volume for the PM and AFM configurations are in good agreement with our experiment. The charge density distribution suggests that the chemical bonding between Cr and C in Cr 2AlC is very similar to the one in cubic CrC.

AB - We have calculated the equilibrium volume and the density of states (DOS) of Cr2AlC for antiferromagnetic (AFM), ferromagnetic (FM) and paramagnetic (PM) configurations by ab initio total energy calculations. Based on a comparison of the cohesive energies as well as the DOS for all three magnetic configurations we have identified the FM configuration to be metastable. Furthermore, we report the structural characterization of polycrystalline Cr2AlC thin films grown by magnetron sputtering. Our calculated interplanar distances and equilibrium volume for the PM and AFM configurations are in good agreement with our experiment. The charge density distribution suggests that the chemical bonding between Cr and C in Cr 2AlC is very similar to the one in cubic CrC.

KW - A. CrAlC

KW - A. Thin films

KW - C. Structure

KW - D. Ab initio calculations

KW - E. Magnetron sputtering

UR - https://www.scopus.com/pages/publications/1842581465

U2 - 10.1016/j.ssc.2004.02.047

DO - 10.1016/j.ssc.2004.02.047

M3 - 文章

AN - SCOPUS:1842581465

SN - 0038-1098

VL - 130

SP - 445

EP - 449

JO - Solid State Communications

JF - Solid State Communications

IS - 7

ER -

Ab initio calculations and experimental determination of the structure of Cr₂AlC

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Keywords

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