First-principles calculations of twin-boundary and stacking-fault energies in magnesium

Y. Wang; L. Q. Chen; Z. K. Liu; S. N. Mathaudhu

doi:10.1016/j.scriptamat.2010.01.014

First-principles calculations of twin-boundary and stacking-fault energies in magnesium

Y. Wang
, L. Q. Chen
, Z. K. Liu
, S. N. Mathaudhu

Materials Science and Engineering

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

152 Scopus citations

Abstract

The interfacial energies of twin boundaries and stacking faults in metal magnesium have been calculated using first-principles supercell approach. Four types of twin boundaries and two types of stacking faults are investigated, namely, those due to the (1 0 over(1, ̄) 1) mirror reflection, the (1 0 over(1, ̄) 1) mirror glide, the (1 0 over(1, ̄) 2) mirror reflection, the (1 0 over(1, ̄) 2) mirror glide, the I1 stacking fault and the I2 stacking fault. The effects of supercell size on the calculated interfacial energies are examined.

Original language	English (US)
Pages (from-to)	646-649
Number of pages	4
Journal	Scripta Materialia
Volume	62
Issue number	9
DOIs	https://doi.org/10.1016/j.scriptamat.2010.01.014
State	Published - May 2010

All Science Journal Classification (ASJC) codes

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys

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10.1016/j.scriptamat.2010.01.014

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@article{20308bfa5b414df7b313389ec356da22,

title = "First-principles calculations of twin-boundary and stacking-fault energies in magnesium",

abstract = "The interfacial energies of twin boundaries and stacking faults in metal magnesium have been calculated using first-principles supercell approach. Four types of twin boundaries and two types of stacking faults are investigated, namely, those due to the (1 0 over(1,{\= }) 1) mirror reflection, the (1 0 over(1,{\= }) 1) mirror glide, the (1 0 over(1,{\= }) 2) mirror reflection, the (1 0 over(1,{\= }) 2) mirror glide, the I1 stacking fault and the I2 stacking fault. The effects of supercell size on the calculated interfacial energies are examined.",

author = "Y. Wang and Chen, \{L. Q.\} and Liu, \{Z. K.\} and Mathaudhu, \{S. N.\}",

note = "Funding Information: The financial support from U.S. Army Research Laboratory under Contract W911NF-08-2-0064 is especially acknowledged. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 . Calculations were also conducted at the LION clusters at the Pennsylvania State University (supported in part by National Science Foundation Grants Nos. DMR-9983532 , DMR-0122638 , and DMR-0205232 , and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University ). Additional funding from the National Science Foundation through Grant DMR-0510180 is gratefully acknowledged. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of the U.S. Army Research Laboratory or the U.S. Government. The U.S. Government is authorized to reproduce and distributed reprints for Government purposes not withstanding any copyright notation hereon.",

year = "2010",

month = may,

doi = "10.1016/j.scriptamat.2010.01.014",

language = "English (US)",

volume = "62",

pages = "646--649",

journal = "Scripta Materialia",

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AU - Wang, Y.

AU - Chen, L. Q.

AU - Liu, Z. K.

AU - Mathaudhu, S. N.

N1 - Funding Information: The financial support from U.S. Army Research Laboratory under Contract W911NF-08-2-0064 is especially acknowledged. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 . Calculations were also conducted at the LION clusters at the Pennsylvania State University (supported in part by National Science Foundation Grants Nos. DMR-9983532 , DMR-0122638 , and DMR-0205232 , and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University ). Additional funding from the National Science Foundation through Grant DMR-0510180 is gratefully acknowledged. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of the U.S. Army Research Laboratory or the U.S. Government. The U.S. Government is authorized to reproduce and distributed reprints for Government purposes not withstanding any copyright notation hereon.

PY - 2010/5

Y1 - 2010/5

N2 - The interfacial energies of twin boundaries and stacking faults in metal magnesium have been calculated using first-principles supercell approach. Four types of twin boundaries and two types of stacking faults are investigated, namely, those due to the (1 0 over(1, ̄) 1) mirror reflection, the (1 0 over(1, ̄) 1) mirror glide, the (1 0 over(1, ̄) 2) mirror reflection, the (1 0 over(1, ̄) 2) mirror glide, the I1 stacking fault and the I2 stacking fault. The effects of supercell size on the calculated interfacial energies are examined.

AB - The interfacial energies of twin boundaries and stacking faults in metal magnesium have been calculated using first-principles supercell approach. Four types of twin boundaries and two types of stacking faults are investigated, namely, those due to the (1 0 over(1, ̄) 1) mirror reflection, the (1 0 over(1, ̄) 1) mirror glide, the (1 0 over(1, ̄) 2) mirror reflection, the (1 0 over(1, ̄) 2) mirror glide, the I1 stacking fault and the I2 stacking fault. The effects of supercell size on the calculated interfacial energies are examined.

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DO - 10.1016/j.scriptamat.2010.01.014

M3 - Article

AN - SCOPUS:77049100700

SN - 1359-6462

VL - 62

SP - 646

EP - 649

JO - Scripta Materialia

JF - Scripta Materialia

IS - 9

ER -

First-principles calculations of twin-boundary and stacking-fault energies in magnesium

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