First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP1-xBix alloys

F Oumelaz; O Nemiri; A Boumaza; H Meradji; S Ghemid; R Khenata; S Bin-Omran; R Ahmed; S A Tahir

doi:10.1007/s00894-023-05497-5

First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP_1-xBi_x alloys

J Mol Model. 2023 Mar 31;29(4):124. doi: 10.1007/s00894-023-05497-5.

Authors

F Oumelaz^{1

2}, O Nemiri^{1

2}, A Boumaza², H Meradji³, S Ghemid², R Khenata⁴, S Bin-Omran⁵, R Ahmed^{6

7}, S A Tahir⁶

Affiliations

¹ Laboratory of Physical Chemistry and Biology of Materials (LPCBM), Département of Physics, High School of Technological Teaching of Skikda, Skikda, Algeria.
² Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria.
³ Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria. hmeradji@yahoo.fr.
⁴ Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000, Mascara, Algeria.
⁵ Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
⁶ Centre for High Energy Physics, Quaid-e-Azam Campus, University of the Punjab, Lahore, 54590, Pakistan.
⁷ Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310, Skudai, Johor, Malaysia.

PMID: 37000284
DOI: 10.1007/s00894-023-05497-5

Abstract

Context: In this work, a comprehensive study concerning the physical properties of ternary alloys system (AlP_1-xBi_x) at different concentrations is presented. The obtained results from our first-principle calculations are compared with previously reported studies in the literature and discussed in detail. Our computed results are found in a nice agreement where available with earlier reported results. Electronic band structures at the above-mentioned concentrations are also determined. Likewise, the impact of the varying temperature and pressure on Debye temperature, heat capacity, and entropy is analyzed as well. Furthermore, elastic constants and related elastic moduli results are also computed. Our results show that alloys are stable and found to be in brittle nature. This is the first quantitative study related to ternary alloys (AlP_1-xBi_x) at mentioned concentrations. We soon expect the experimental confirmation of our predictions.

Method: The calculations are performed, at concentrations x=0.0, 0.25, 0.5, 0.75, and 1.0 by using the "full potential (FP) linearized (L) augmented plane wave plus local orbital (APW+lo) method framed within density functional theory (DFT)" as recognized in the "WIEN2k computational code". The "quasi-harmonic Debye model" approach is employed to determine the thermal properties of the title alloys.

Keywords: AlP1−xBix ternary alloy; DFT; Debye model; Physical properties.