First-Principles Investigation of the Effect of Solutes on the Ideal Shear Resistance and Electronic Properties of Magnesium

P. Garg, I. Adlakha, Kiran Solanki

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Solute addition is an effective way to enhance mechanical properties, especially in magnesium based alloys due to the limited number of slip systems available for deformation at the room temperature. Hence, the effects of various alloying elements on ideal shear resistance (ISR) across different slip systems of Mg were investigated using first-principles calculations. The addition of a Ce, Y, or Zr solute atom was found to decrease ISR, whereas the substitution of a Sn, Li, Al, or Zn atom increased the ISR of Mg. The most active slip system in Mg changed from the basal partial (0001) to prismatic upon substitution of a Ce, Y, or Zr solute atom, whereas the addition of Sn, Li, Al, or Zn solute atom had negligible effect on the plastic anisotropy. Furthermore, the electronic density of states and valence charge transfer provides a quantum insight into the underlying factors influencing the observed softening/strengthening behavior. For instance, the electronic density of states calculation shows that the contribution from d states of Ce, Y, and Zr solute atoms decreases the electronic structure stability of their respective solid solution, thereby enhancing slip activities. Theoretical analyses were also 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)
Title of host publicationMagnesium Technology, 2019
EditorsNeale R. Neelameggham, J. Brian Jordon, Dmytro Orlov, Vineet V. Joshi
PublisherSpringer International Publishing
Pages231-237
Number of pages7
ISBN (Print)9783030057886
DOIs
StatePublished - Jan 1 2019
EventMagnesium Technology Symposium held at the TMS Annual Meeting and Exhibition, 2019 - San Antonio, United States
Duration: Mar 10 2019Mar 14 2019

Publication series

NameMinerals, Metals and Materials Series
ISSN (Print)2367-1181
ISSN (Electronic)2367-1696

Conference

ConferenceMagnesium Technology Symposium held at the TMS Annual Meeting and Exhibition, 2019
CountryUnited States
CitySan Antonio
Period3/10/193/14/19

Fingerprint

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

Keywords

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

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy Engineering and Power Technology
  • Mechanics of Materials
  • Metals and Alloys
  • Materials Chemistry

Cite this

Garg, P., Adlakha, I., & Solanki, K. (2019). First-Principles Investigation of the Effect of Solutes on the Ideal Shear Resistance and Electronic Properties of Magnesium. In N. R. Neelameggham, J. B. Jordon, D. Orlov, & V. V. Joshi (Eds.), Magnesium Technology, 2019 (pp. 231-237). (Minerals, Metals and Materials Series). Springer International Publishing. https://doi.org/10.1007/978-3-030-05789-3_35

First-Principles Investigation of the Effect of Solutes on the Ideal Shear Resistance and Electronic Properties of Magnesium. / Garg, P.; Adlakha, I.; Solanki, Kiran.

Magnesium Technology, 2019. ed. / Neale R. Neelameggham; J. Brian Jordon; Dmytro Orlov; Vineet V. Joshi. Springer International Publishing, 2019. p. 231-237 (Minerals, Metals and Materials Series).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Garg, P, Adlakha, I & Solanki, K 2019, First-Principles Investigation of the Effect of Solutes on the Ideal Shear Resistance and Electronic Properties of Magnesium. in NR Neelameggham, JB Jordon, D Orlov & VV Joshi (eds), Magnesium Technology, 2019. Minerals, Metals and Materials Series, Springer International Publishing, pp. 231-237, Magnesium Technology Symposium held at the TMS Annual Meeting and Exhibition, 2019, San Antonio, United States, 3/10/19. https://doi.org/10.1007/978-3-030-05789-3_35
Garg P, Adlakha I, Solanki K. First-Principles Investigation of the Effect of Solutes on the Ideal Shear Resistance and Electronic Properties of Magnesium. In Neelameggham NR, Jordon JB, Orlov D, Joshi VV, editors, Magnesium Technology, 2019. Springer International Publishing. 2019. p. 231-237. (Minerals, Metals and Materials Series). https://doi.org/10.1007/978-3-030-05789-3_35
Garg, P. ; Adlakha, I. ; Solanki, Kiran. / First-Principles Investigation of the Effect of Solutes on the Ideal Shear Resistance and Electronic Properties of Magnesium. Magnesium Technology, 2019. editor / Neale R. Neelameggham ; J. Brian Jordon ; Dmytro Orlov ; Vineet V. Joshi. Springer International Publishing, 2019. pp. 231-237 (Minerals, Metals and Materials Series).
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