Mechanical and thermodynamic stability, structural, electronics and magnetic properties of new ternary thorium-phosphide silicides ThSi x P 1-x : First-principles investigation and prospects for clean nuclear energy applications

Muhammad Siddique; Azmat Iqbal; Amin Ur Rahman; Sikander Azam; Zeshan Zada; Nazia Talat

doi:https://doi.org/10.1016/j.net.2020.07.019

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자료유형: 학술저널

저자정보: Muhammad Siddique (The University Of Lahore) Azmat Iqbal (RIPHAH International University) Amin Ur Rahman (RIPHAH International University) Sikander Azam (RIPHAH International University) Zeshan Zada (Materials Modelling Lab Department of Physics Islamia College University Peshawar Pakistan) Nazia Talat (Department of Computer Science Bahria University Islamabad Pakista)

저널정보: 한국원자력학회 Nuclear Engineering and Technology Nuclear Engineering and Technology 제53권 제2호

발행연도: 2021.2

수록면: 592 - 602 (11page)

DOI: https://doi.org/10.1016/j.net.2020.07.019

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Thorium compounds have attracted immense scientific and technological attention with regard to bothfundamental and practical implications, owing to unique chemical and physical properties like highmelting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamicstability and report on the structural, electronic and magnetic properties of new silicondopedcubic ternary thorium phosphides ThSixP1-x (x ¼ 0, 0.25, 0.5, 0.75 and 1). The first-principlesdensity functional theory procedure was adopted within fullepotential linearized augmented planewave (FP-LAPW) method. The exchange and correlation potential terms were treated withinGeneralized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence canbe synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density ofstates, electronic band structure and spin magnetic moments of the compounds revealed considerablecorrelation to the Si substitution for P and the relative Si/P doping concentration. The electronic andmagnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. Themain orbital contribution to the Fermi level arises from the hybridization of Th(6dþ5f) and (SiþP)3pstates. Reported results may have potential implications with regard to both fundamental point of viewand technological prospects such as fuel materials for clean nuclear energy

#Thorium phosphide-silicides #Thorium carbides #Nuclear fuel #Generalized-gradient-approximation #Spin magnetic moments #Density functional theory

참고문헌 (9)

참고문헌 신청

E. L. Jacobson / 1956 / J. Am. Chem. Soc 78:4850

H. Kleykamp / 1992 / Thorium Supplement, C6 / Springer :115~132

L. Gerward / 1985 / J. Appl. Cryst 18:339

J. Wang / 2004 / Phys. Rev. B 69(21):214111

Z. Zada / 2020 / Electronic band profiles and magneto- electronic properties of ternary XCu2P2 (X ¼ Ca, Sr) compounds:insight from ab initio calculations / Z. Naturforsch 1

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