Prediction of elastic and electronic properties of cubic Al 18Ti2Mg3 phase coexisting with Al3Ti in Al-Ti-Mg system

F. Y. Zhang; M. F. Yan; Y. You; C. S. Zhang; H. T. Chen

doi:10.1016/j.physb.2012.09.039

Prediction of elastic and electronic properties of cubic Al ₁₈Ti₂Mg₃ phase coexisting with Al₃Ti in Al-Ti-Mg system

F. Y. Zhang
, M. F. Yan^*
, Y. You
, C. S. Zhang
, H. T. Chen

^*Corresponding author for this work

Harbin Institute of Technology

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

22 Scopus citations

Abstract

The elastic and electronic properties of an ordered intermetallic phase Al₁₈Ti₂Mg₃ with cubic structure are first investigated by an ab initio method based on density functional theory (DFT) implemented in the Cambridge Serial Total Energy Package (CASTEP) code. The elastic constants are calculated to characterize the elastic anisotropy, the direction-dependent Young's modulus and the macroscopic elastic modulus. The calculated results show that compared with binary compound Al₃Ti, Al₁₈Ti₂Mg₃ exhibits lower stiffness, slighter elastic anisotropy and better ductility, and the bond of Al₁₈Ti ₂Mg₃ has both covalent and ionic properties.

Original language	English
Pages (from-to)	68-72
Number of pages	5
Journal	Physica B: Condensed Matter
Volume	408
Issue number	1
DOIs	https://doi.org/10.1016/j.physb.2012.09.039
State	Published - 1 Jan 2013
Externally published	Yes

Keywords

Ab initio method
AlTiMg
Elastic properties
Electronic structure

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10.1016/j.physb.2012.09.039

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title = "Prediction of elastic and electronic properties of cubic Al 18Ti2Mg3 phase coexisting with Al3Ti in Al-Ti-Mg system",

abstract = "The elastic and electronic properties of an ordered intermetallic phase Al18Ti2Mg3 with cubic structure are first investigated by an ab initio method based on density functional theory (DFT) implemented in the Cambridge Serial Total Energy Package (CASTEP) code. The elastic constants are calculated to characterize the elastic anisotropy, the direction-dependent Young's modulus and the macroscopic elastic modulus. The calculated results show that compared with binary compound Al3Ti, Al18Ti2Mg3 exhibits lower stiffness, slighter elastic anisotropy and better ductility, and the bond of Al18Ti 2Mg3 has both covalent and ionic properties.",

keywords = "Ab initio method, AlTiMg, Elastic properties, Electronic structure",

author = "Zhang, \{F. Y.\} and Yan, \{M. F.\} and Y. You and Zhang, \{C. S.\} and Chen, \{H. T.\}",

year = "2013",

month = jan,

day = "1",

doi = "10.1016/j.physb.2012.09.039",

language = "英语",

volume = "408",

pages = "68--72",

journal = "Physica B: Condensed Matter",

issn = "0921-4526",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Prediction of elastic and electronic properties of cubic Al 18Ti2Mg3 phase coexisting with Al3Ti in Al-Ti-Mg system

AU - Zhang, F. Y.

AU - Yan, M. F.

AU - You, Y.

AU - Zhang, C. S.

AU - Chen, H. T.

PY - 2013/1/1

Y1 - 2013/1/1

N2 - The elastic and electronic properties of an ordered intermetallic phase Al18Ti2Mg3 with cubic structure are first investigated by an ab initio method based on density functional theory (DFT) implemented in the Cambridge Serial Total Energy Package (CASTEP) code. The elastic constants are calculated to characterize the elastic anisotropy, the direction-dependent Young's modulus and the macroscopic elastic modulus. The calculated results show that compared with binary compound Al3Ti, Al18Ti2Mg3 exhibits lower stiffness, slighter elastic anisotropy and better ductility, and the bond of Al18Ti 2Mg3 has both covalent and ionic properties.

AB - The elastic and electronic properties of an ordered intermetallic phase Al18Ti2Mg3 with cubic structure are first investigated by an ab initio method based on density functional theory (DFT) implemented in the Cambridge Serial Total Energy Package (CASTEP) code. The elastic constants are calculated to characterize the elastic anisotropy, the direction-dependent Young's modulus and the macroscopic elastic modulus. The calculated results show that compared with binary compound Al3Ti, Al18Ti2Mg3 exhibits lower stiffness, slighter elastic anisotropy and better ductility, and the bond of Al18Ti 2Mg3 has both covalent and ionic properties.

KW - Ab initio method

KW - AlTiMg

KW - Elastic properties

KW - Electronic structure

UR - https://www.scopus.com/pages/publications/84870035029

U2 - 10.1016/j.physb.2012.09.039

DO - 10.1016/j.physb.2012.09.039

M3 - 文章

AN - SCOPUS:84870035029

SN - 0921-4526

VL - 408

SP - 68

EP - 72

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 1

ER -

Prediction of elastic and electronic properties of cubic Al ₁₈Ti₂Mg₃ phase coexisting with Al₃Ti in Al-Ti-Mg system

Abstract

Keywords

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