TY - GEN
T1 - First-Principles Investigation of the Effect of Solutes on the Ideal Shear Resistance and Electronic Properties of Magnesium
AU - Garg, P.
AU - Adlakha, I.
AU - Solanki, Kiran
N1 - Funding Information:
Acknowledgements The authors are grateful for the financial support for this work from the National Science Foundation, the Civil, Mechanical and Manufacturing Innovation (CMMI): Materials Engineering and Processing program via award number 1463656. We also appreciate Fulton High Performance Computing at Arizona State University for enabling us to conduct our simulations.
Publisher Copyright:
© 2019, The Minerals, Metals & Materials Society.
PY - 2019
Y1 - 2019
N2 - 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.
AB - 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.
KW - Electronic properties
KW - First principles
KW - Ideal shear resistance
KW - Magnesium
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U2 - 10.1007/978-3-030-05789-3_35
DO - 10.1007/978-3-030-05789-3_35
M3 - Conference contribution
AN - SCOPUS:85062146682
SN - 9783030057886
T3 - Minerals, Metals and Materials Series
SP - 231
EP - 237
BT - Magnesium Technology, 2019
A2 - Neelameggham, Neale R.
A2 - Orlov, Dmytro
A2 - Joshi, Vineet V.
A2 - Jordon, J. Brian
PB - Springer International Publishing
T2 - Magnesium Technology Symposium held at the TMS Annual Meeting and Exhibition, 2019
Y2 - 10 March 2019 through 14 March 2019
ER -