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Materials 2018, 11(8), 1471; https://doi.org/10.3390/ma11081471

The Effect of Alloying Elements on the Structural Stability, Mechanical Properties, and Debye Temperature of Al3Li: A First-Principles Study

School of Materials Science and Engineering, North University of China, Taiyuan 030051, China
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Received: 26 June 2018 / Revised: 11 August 2018 / Accepted: 14 August 2018 / Published: 18 August 2018
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Abstract

The structural stability, mechanical properties, and Debye temperature of alloying elements X (X = Sc, Ti, Co, Cu, Zn, Zr, Nb, and Mo) doped Al3Li were systematically investigated by first-principles methods. A negative enthalpy of formation ΔHf is predicted for all Al3Li doped species which has consequences for its structural stability. The Sc, Ti, Zr, Nb, and Mo are preferentially occupying the Li sites in Al3Li while the Co, Cu, and Zn prefer to occupy the Al sites. The Al–Li–X systems are mechanically stable at 0 K as elastic constants Cij has satisfied the stability criteria. The values of bulk modulus B for Al–Li–X (X = Sc, Ti, Co, Cu, Zr, Nb, and Mo) alloys (excluding Al–Li–Zn) increase with the increase of doping concentration and are larger than that for pure Al3Li. The Al6LiSc has the highest shear modulus G and Young’s modulus E which indicates that it has stronger shear deformation resistance and stiffness. The predicted universal anisotropy index AU for pure and doped Al3Li is higher than 0, implying the anisotropy of Al–Li–X alloy. The Debye temperature ΘD of Al12Li3Ti is highest among the Al–Li–X system which predicts the existence of strong covalent bonds and thermal conductivity compared to that of other systems. View Full-Text
Keywords: first-principles; doping concentration; alloying elements; mechanical properties; Debye temperature; lightweight structural materials; Al3Li first-principles; doping concentration; alloying elements; mechanical properties; Debye temperature; lightweight structural materials; Al3Li
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Tian, J.; Zhao, Y.; Hou, H.; Wang, B. The Effect of Alloying Elements on the Structural Stability, Mechanical Properties, and Debye Temperature of Al3Li: A First-Principles Study. Materials 2018, 11, 1471.

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