Effect of solutes on ideal shear resistance and electronic properties of magnesium: A first-principles study

P. Garg, I. Adlakha, Kiran Solanki

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Solution strengthening or softening is an effective way to enhance mechanical properties, especially in magnesium based alloys due to their inability to activate adequate non-basal deformation mechanisms at the room temperature. Hence, using first-principles calculations, the effects of several different alloying elements on the ideal shear resistance across various slip systems of Mg were investigated. The results reveal that the addition of a Ce or Zr solute atom decreases the ideal shear resistance (softening); whereas, the substitution of a Sn, Li or Zn atom increases the ideal shear resistance of Mg (strengthening). The dominant slip system in Mg was found to change from the basal partial (0001)[101¯0] to prismatic (101¯0)[112¯0] with the addition of a Ce or Zr solute atom; whereas, the addition of a Sn, Li or Zn solute atom had negligible effect on the plastic anisotropy. Furthermore, the electronic density of states and valence charge transfer, which provides a quantum mechanical insight into the underlying factors influencing the observed softening/strengthening behavior, was probed. For instance, the electronic density of states calculations show that the contribution from d states of Ce and Zr solute atoms decreases the electronic structure stability of their respective solid solution, thereby enhancing slip activities. In the end, theoretical analyses were performed and a shearability parameter was introduced to understand the implications of the observed variation in ideal shear resistance on the macroscopic behavior of Mg alloys.

Original languageEnglish (US)
Pages (from-to)327-335
Number of pages9
JournalActa Materialia
Volume153
DOIs
StatePublished - Jul 1 2018

Fingerprint

Electronic properties
Magnesium
Atoms
Electronic density of states
Alloying elements
Electronic structure
Charge transfer
Solid solutions
Anisotropy
Substitution reactions
Plastics
Mechanical properties
Temperature

Keywords

  • Electronic properties
  • First principles
  • Ideal shear resistance
  • Magnesium

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Cite this

Effect of solutes on ideal shear resistance and electronic properties of magnesium : A first-principles study. / Garg, P.; Adlakha, I.; Solanki, Kiran.

In: Acta Materialia, Vol. 153, 01.07.2018, p. 327-335.

Research output: Contribution to journalArticle

@article{b6dd41b12ca04ab3a4970e5b60d9a660,
title = "Effect of solutes on ideal shear resistance and electronic properties of magnesium: A first-principles study",
abstract = "Solution strengthening or softening is an effective way to enhance mechanical properties, especially in magnesium based alloys due to their inability to activate adequate non-basal deformation mechanisms at the room temperature. Hence, using first-principles calculations, the effects of several different alloying elements on the ideal shear resistance across various slip systems of Mg were investigated. The results reveal that the addition of a Ce or Zr solute atom decreases the ideal shear resistance (softening); whereas, the substitution of a Sn, Li or Zn atom increases the ideal shear resistance of Mg (strengthening). The dominant slip system in Mg was found to change from the basal partial (0001)[101¯0] to prismatic (101¯0)[112¯0] with the addition of a Ce or Zr solute atom; whereas, the addition of a Sn, Li or Zn solute atom had negligible effect on the plastic anisotropy. Furthermore, the electronic density of states and valence charge transfer, which provides a quantum mechanical insight into the underlying factors influencing the observed softening/strengthening behavior, was probed. For instance, the electronic density of states calculations show that the contribution from d states of Ce and Zr solute atoms decreases the electronic structure stability of their respective solid solution, thereby enhancing slip activities. In the end, theoretical analyses were performed and a shearability parameter was introduced to understand the implications of the observed variation in ideal shear resistance on the macroscopic behavior of Mg alloys.",
keywords = "Electronic properties, First principles, Ideal shear resistance, Magnesium",
author = "P. Garg and I. Adlakha and Kiran Solanki",
year = "2018",
month = "7",
day = "1",
doi = "10.1016/j.actamat.2018.05.014",
language = "English (US)",
volume = "153",
pages = "327--335",
journal = "Acta Materialia",
issn = "1359-6454",
publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Effect of solutes on ideal shear resistance and electronic properties of magnesium

T2 - A first-principles study

AU - Garg, P.

AU - Adlakha, I.

AU - Solanki, Kiran

PY - 2018/7/1

Y1 - 2018/7/1

N2 - Solution strengthening or softening is an effective way to enhance mechanical properties, especially in magnesium based alloys due to their inability to activate adequate non-basal deformation mechanisms at the room temperature. Hence, using first-principles calculations, the effects of several different alloying elements on the ideal shear resistance across various slip systems of Mg were investigated. The results reveal that the addition of a Ce or Zr solute atom decreases the ideal shear resistance (softening); whereas, the substitution of a Sn, Li or Zn atom increases the ideal shear resistance of Mg (strengthening). The dominant slip system in Mg was found to change from the basal partial (0001)[101¯0] to prismatic (101¯0)[112¯0] with the addition of a Ce or Zr solute atom; whereas, the addition of a Sn, Li or Zn solute atom had negligible effect on the plastic anisotropy. Furthermore, the electronic density of states and valence charge transfer, which provides a quantum mechanical insight into the underlying factors influencing the observed softening/strengthening behavior, was probed. For instance, the electronic density of states calculations show that the contribution from d states of Ce and Zr solute atoms decreases the electronic structure stability of their respective solid solution, thereby enhancing slip activities. In the end, theoretical analyses were performed and a shearability parameter was introduced to understand the implications of the observed variation in ideal shear resistance on the macroscopic behavior of Mg alloys.

AB - Solution strengthening or softening is an effective way to enhance mechanical properties, especially in magnesium based alloys due to their inability to activate adequate non-basal deformation mechanisms at the room temperature. Hence, using first-principles calculations, the effects of several different alloying elements on the ideal shear resistance across various slip systems of Mg were investigated. The results reveal that the addition of a Ce or Zr solute atom decreases the ideal shear resistance (softening); whereas, the substitution of a Sn, Li or Zn atom increases the ideal shear resistance of Mg (strengthening). The dominant slip system in Mg was found to change from the basal partial (0001)[101¯0] to prismatic (101¯0)[112¯0] with the addition of a Ce or Zr solute atom; whereas, the addition of a Sn, Li or Zn solute atom had negligible effect on the plastic anisotropy. Furthermore, the electronic density of states and valence charge transfer, which provides a quantum mechanical insight into the underlying factors influencing the observed softening/strengthening behavior, was probed. For instance, the electronic density of states calculations show that the contribution from d states of Ce and Zr solute atoms decreases the electronic structure stability of their respective solid solution, thereby enhancing slip activities. In the end, theoretical analyses were performed and a shearability parameter was introduced to understand the implications of the observed variation in ideal shear resistance on the macroscopic behavior of Mg alloys.

KW - Electronic properties

KW - First principles

KW - Ideal shear resistance

KW - Magnesium

UR - http://www.scopus.com/inward/record.url?scp=85046992740&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85046992740&partnerID=8YFLogxK

U2 - 10.1016/j.actamat.2018.05.014

DO - 10.1016/j.actamat.2018.05.014

M3 - Article

AN - SCOPUS:85046992740

VL - 153

SP - 327

EP - 335

JO - Acta Materialia

JF - Acta Materialia

SN - 1359-6454

ER -