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Title: First-principles study of the solute segregation in twin boundaries in Mg and possible descriptors for mechanical properties

Abstract

Twin boundaries play an important role in shaping the mechanical properties of Mg and Mg alloys. In this study, we simulate the segregation energies (SEs) of 23 solutes in the profuse { 10 1 ¯ 2 } and { 10 1 ¯ 1 } twin boundaries in Mg. Almost all solutes have both negative and positive SEs (except Tl), which indicate these solutes prefer to segregate at half of the sites in the twin boundaries. The correlation between the signs of SEs and the solute sites is a strong indication for the importance of the volumetric effects, which is confirmed by our modeling based on Voronoi volume calculations. In order to quantitatively describe the solute segregation, solute coverages of the two twin boundaries are calculated using the Langmuir-McLean model. Convergence tests are performed in order to obtain accurate solute coverages. The converged solute coverages are employed as descriptors for the solute strengthening through twin boundaries. Finally, we show two “treasure maps” for the materials design based on descriptors originated from solute solution effects at twin boundaries and stacking faults.

Authors:
ORCiD logo [1];  [2];  [3];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States)
  3. Monash Univ., Melbourne, VIC (Australia). Dept. of Materials Engineering
Publication Date:
Research Org.:
Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1547882
Alternate Identifier(s):
OSTI ID: 1542202
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Published Article
Journal Name:
Materials & Design
Additional Journal Information:
Journal Volume: 165; Journal ID: ISSN 0264-1275
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
magnesium; twin boundary; solute segregation; mechanical properties; ab-initio calculation

Citation Formats

Pei, Zongrui, Li, Rui, Nie, Jian -Feng, and Morris, James R. First-principles study of the solute segregation in twin boundaries in Mg and possible descriptors for mechanical properties. United States: N. p., 2019. Web. doi:10.1016/j.matdes.2018.107574.
Pei, Zongrui, Li, Rui, Nie, Jian -Feng, & Morris, James R. First-principles study of the solute segregation in twin boundaries in Mg and possible descriptors for mechanical properties. United States. doi:10.1016/j.matdes.2018.107574.
Pei, Zongrui, Li, Rui, Nie, Jian -Feng, and Morris, James R. Tue . "First-principles study of the solute segregation in twin boundaries in Mg and possible descriptors for mechanical properties". United States. doi:10.1016/j.matdes.2018.107574.
@article{osti_1547882,
title = {First-principles study of the solute segregation in twin boundaries in Mg and possible descriptors for mechanical properties},
author = {Pei, Zongrui and Li, Rui and Nie, Jian -Feng and Morris, James R.},
abstractNote = {Twin boundaries play an important role in shaping the mechanical properties of Mg and Mg alloys. In this study, we simulate the segregation energies (SEs) of 23 solutes in the profuse {101¯2} and {101¯1} twin boundaries in Mg. Almost all solutes have both negative and positive SEs (except Tl), which indicate these solutes prefer to segregate at half of the sites in the twin boundaries. The correlation between the signs of SEs and the solute sites is a strong indication for the importance of the volumetric effects, which is confirmed by our modeling based on Voronoi volume calculations. In order to quantitatively describe the solute segregation, solute coverages of the two twin boundaries are calculated using the Langmuir-McLean model. Convergence tests are performed in order to obtain accurate solute coverages. The converged solute coverages are employed as descriptors for the solute strengthening through twin boundaries. Finally, we show two “treasure maps” for the materials design based on descriptors originated from solute solution effects at twin boundaries and stacking faults.},
doi = {10.1016/j.matdes.2018.107574},
journal = {Materials & Design},
issn = {0264-1275},
number = ,
volume = 165,
place = {United States},
year = {2019},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1016/j.matdes.2018.107574

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Figures / Tables:

Table 1 Table 1: The crystallographic parameters of the {10$\bar{1}$1} compression twin and the {10$\bar{1}$2} tensile twin systems. The Voronoi volumes of the sites A, B in the twin boundary are in Å3.

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