C15 NbCr2 Laves phase with mechanical properties beyond Pugh's criterion

Qianxin Long; Xiaowu Nie; Shun Li Shang; Jianchuan Wang; Yong Du; Zhanpeng Jin; Zi Kui Liu

doi:10.1016/j.commatsci.2016.04.042

C15 NbCr₂ Laves phase with mechanical properties beyond Pugh's criterion

Qianxin Long, Xiaowu Nie, Shun Li Shang, Jianchuan Wang, Yong Du, Zhanpeng Jin, Zi Kui Liu

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

33 Scopus citations

Abstract

Pugh's criterion in terms of the bulk/shear modulus ratio (B/G) is widely used to distinguish the ductility and brittleness of metals, with the recommended B/G ratio of 1.75 for the boundary ratio between ductility and brittleness. The present first-principles calculations yield a B/G = 3.69 for the C15 Laves phase NbCr₂, suggesting the ductility of NbCr₂ according to Pugh's criterion. However, experiments indicate that NbCr₂ is a brittle phase at room temperature with the fracture toughness of 1.0-1.4 MPa m^1/2. NbCr₂ is hence a compound with its ductile and brittle behavior beyond Pugh's criterion, and this finding also validates for other Laves phases and compounds. New insight into Pugh's B/G criterion is also discussed.

Original language	English (US)
Pages (from-to)	167-173
Number of pages	7
Journal	Computational Materials Science
Volume	121
DOIs	https://doi.org/10.1016/j.commatsci.2016.04.042
State	Published - Aug 1 2016

All Science Journal Classification (ASJC) codes

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/j.commatsci.2016.04.042

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title = "C15 NbCr2 Laves phase with mechanical properties beyond Pugh's criterion",

abstract = "Pugh's criterion in terms of the bulk/shear modulus ratio (B/G) is widely used to distinguish the ductility and brittleness of metals, with the recommended B/G ratio of 1.75 for the boundary ratio between ductility and brittleness. The present first-principles calculations yield a B/G = 3.69 for the C15 Laves phase NbCr2, suggesting the ductility of NbCr2 according to Pugh's criterion. However, experiments indicate that NbCr2 is a brittle phase at room temperature with the fracture toughness of 1.0-1.4 MPa m1/2. NbCr2 is hence a compound with its ductile and brittle behavior beyond Pugh's criterion, and this finding also validates for other Laves phases and compounds. New insight into Pugh's B/G criterion is also discussed.",

author = "Qianxin Long and Xiaowu Nie and Shang, {Shun Li} and Jianchuan Wang and Yong Du and Zhanpeng Jin and Liu, {Zi Kui}",

note = "Funding Information: This work is supported by the National Natural Science Foundation of China (Grant Nos. 51304247 , 51429101 and 11404409 ) and Foundation of Education Department of Hunan Province (Grant No. 12C1142 ). The authors would like to thank Dr. David Heloc (Montanuniversit{\"a}t Leoben, Austria), for his discussion on the calculated results and comments on the manuscript.",

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doi = "10.1016/j.commatsci.2016.04.042",

language = "English (US)",

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T1 - C15 NbCr2 Laves phase with mechanical properties beyond Pugh's criterion

AU - Long, Qianxin

AU - Nie, Xiaowu

AU - Shang, Shun Li

AU - Wang, Jianchuan

AU - Du, Yong

AU - Jin, Zhanpeng

AU - Liu, Zi Kui

N1 - Funding Information: This work is supported by the National Natural Science Foundation of China (Grant Nos. 51304247 , 51429101 and 11404409 ) and Foundation of Education Department of Hunan Province (Grant No. 12C1142 ). The authors would like to thank Dr. David Heloc (Montanuniversität Leoben, Austria), for his discussion on the calculated results and comments on the manuscript.

PY - 2016/8/1

Y1 - 2016/8/1

N2 - Pugh's criterion in terms of the bulk/shear modulus ratio (B/G) is widely used to distinguish the ductility and brittleness of metals, with the recommended B/G ratio of 1.75 for the boundary ratio between ductility and brittleness. The present first-principles calculations yield a B/G = 3.69 for the C15 Laves phase NbCr2, suggesting the ductility of NbCr2 according to Pugh's criterion. However, experiments indicate that NbCr2 is a brittle phase at room temperature with the fracture toughness of 1.0-1.4 MPa m1/2. NbCr2 is hence a compound with its ductile and brittle behavior beyond Pugh's criterion, and this finding also validates for other Laves phases and compounds. New insight into Pugh's B/G criterion is also discussed.

AB - Pugh's criterion in terms of the bulk/shear modulus ratio (B/G) is widely used to distinguish the ductility and brittleness of metals, with the recommended B/G ratio of 1.75 for the boundary ratio between ductility and brittleness. The present first-principles calculations yield a B/G = 3.69 for the C15 Laves phase NbCr2, suggesting the ductility of NbCr2 according to Pugh's criterion. However, experiments indicate that NbCr2 is a brittle phase at room temperature with the fracture toughness of 1.0-1.4 MPa m1/2. NbCr2 is hence a compound with its ductile and brittle behavior beyond Pugh's criterion, and this finding also validates for other Laves phases and compounds. New insight into Pugh's B/G criterion is also discussed.

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DO - 10.1016/j.commatsci.2016.04.042

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JO - Computational Materials Science

JF - Computational Materials Science

ER -

C15 NbCr₂ Laves phase with mechanical properties beyond Pugh's criterion

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