Alloying effects of Ta on the mechanical properties of γ' Co3(Al, W): A first-principles study

Weiwei Xu; Yi Wang; Cuiping Wang; Xingjun Liu; Zi Kui Liu

doi:10.1016/j.scriptamat.2014.11.029

Alloying effects of Ta on the mechanical properties of γ' Co₃(Al, W): A first-principles study

Weiwei Xu
, Yi Wang
, Cuiping Wang
, Xingjun Liu^*
, Zi Kui Liu

^*Corresponding author for this work

Xiamen University
Pennsylvania State University

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

38 Scopus citations

Abstract

The effects of Ta on the ideal strength, elastic properties and electronic structure of γ′-Co₃(Al, W) were investigated using first-principles methods. The results indicate that the mechanical strength of Co₃(Al, W) is restricted with the valence charge depletion of Co-Al bonds. The predicted enhancement of mechanical property by Ta additions is attributed to the Ta5d electrons participating in the ring-like bonding between Co3d and W5d. These results provide a new insight into the understanding of alloying effects on Co-base superalloys.

Original language	English
Pages (from-to)	5-8
Number of pages	4
Journal	Scripta Materialia
Volume	100
DOIs	https://doi.org/10.1016/j.scriptamat.2014.11.029
State	Published - 15 Apr 2015
Externally published	Yes

Keywords

Co-base superalloy
Electronic structure
First-principle calculation
Mechanical properties

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10.1016/j.scriptamat.2014.11.029

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title = "Alloying effects of Ta on the mechanical properties of γ' Co3(Al, W): A first-principles study",

abstract = "The effects of Ta on the ideal strength, elastic properties and electronic structure of γ′-Co3(Al, W) were investigated using first-principles methods. The results indicate that the mechanical strength of Co3(Al, W) is restricted with the valence charge depletion of Co-Al bonds. The predicted enhancement of mechanical property by Ta additions is attributed to the Ta5d electrons participating in the ring-like bonding between Co3d and W5d. These results provide a new insight into the understanding of alloying effects on Co-base superalloys.",

keywords = "Co-base superalloy, Electronic structure, First-principle calculation, Mechanical properties",

author = "Weiwei Xu and Yi Wang and Cuiping Wang and Xingjun Liu and Liu, \{Zi Kui\}",

year = "2015",

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day = "15",

doi = "10.1016/j.scriptamat.2014.11.029",

language = "英语",

volume = "100",

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journal = "Scripta Materialia",

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TY - JOUR

T1 - Alloying effects of Ta on the mechanical properties of γ' Co3(Al, W)

T2 - A first-principles study

AU - Xu, Weiwei

AU - Wang, Yi

AU - Wang, Cuiping

AU - Liu, Xingjun

AU - Liu, Zi Kui

PY - 2015/4/15

Y1 - 2015/4/15

N2 - The effects of Ta on the ideal strength, elastic properties and electronic structure of γ′-Co3(Al, W) were investigated using first-principles methods. The results indicate that the mechanical strength of Co3(Al, W) is restricted with the valence charge depletion of Co-Al bonds. The predicted enhancement of mechanical property by Ta additions is attributed to the Ta5d electrons participating in the ring-like bonding between Co3d and W5d. These results provide a new insight into the understanding of alloying effects on Co-base superalloys.

AB - The effects of Ta on the ideal strength, elastic properties and electronic structure of γ′-Co3(Al, W) were investigated using first-principles methods. The results indicate that the mechanical strength of Co3(Al, W) is restricted with the valence charge depletion of Co-Al bonds. The predicted enhancement of mechanical property by Ta additions is attributed to the Ta5d electrons participating in the ring-like bonding between Co3d and W5d. These results provide a new insight into the understanding of alloying effects on Co-base superalloys.

KW - Co-base superalloy

KW - Electronic structure

KW - First-principle calculation

KW - Mechanical properties

UR - https://www.scopus.com/pages/publications/84923113202

U2 - 10.1016/j.scriptamat.2014.11.029

DO - 10.1016/j.scriptamat.2014.11.029

M3 - 文章

AN - SCOPUS:84923113202

SN - 1359-6462

VL - 100

SP - 5

EP - 8

JO - Scripta Materialia

JF - Scripta Materialia

ER -

Alloying effects of Ta on the mechanical properties of γ' Co₃(Al, W): A first-principles study

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Keywords

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