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

Research output: Contribution to journal › Article

101 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
Publication status	Published - May 1 2010

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All Science Journal Classification (ASJC) codes

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys

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Wang, Y., Chen, L. Q., Liu, Z. K., & Mathaudhu, S. N. (2010). First-principles calculations of twin-boundary and stacking-fault energies in magnesium. Scripta Materialia, 62(9), 646-649. https://doi.org/10.1016/j.scriptamat.2010.01.014

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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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10.1016/j.scriptamat.2010.01.014