Modeling of the phase evolution in Mg1-xAlxB2 (0<0.5) and its experimental signatures

Andersson, Anders David; Casillas, Luis; Lezama Pacheco, Juan; Conradson, Steven D

doi:10.1021/jp902505r

Title: Modeling of the phase evolution in Mg1-xAlxB2 (0<0.5) and its experimental signatures

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/jp902505r· OSTI ID:956393

Andersson, Anders David ^[1]; Casillas, Luis ^[1]; Lezama Pacheco, Juan ^[1]; Conradson, Steven D ^[1]

Los Alamos National Laboratory

Despite the chemical and structural simplicity of MgB{sub 2}, at 39 K this compound has the highest known {Tc} of any binary compound. Electron doping by substituting Al for Mg leads to decreasing Tc and the observed concentration dependent rate of decrease has been proposed to arise from the non-ideal character of MgB{sub 2}-AIB{sub 2} solid solutions, which derives from the existence of an ordered Mg{sub 0.5}Al{sub 0.5}B{sub 2} compound. Heterogeneous nano-scale structure patterns in solid solutions have emerged as an important concept for complex materials, ranging from actinide alloys and oxides to high-temperature cuprate superconductors and mallganite-based materials exhibiting colossal magnetoresistivity. In this work we investigate the formation of structural heterogeneities in Mg{sub 1-x}AI{sub x}B{sub 2}, which take the form of nano-scale AI-AI and AI-Mg domains of different geometry and size, using molecular statics/dynamics simulations and in particular we study the corresponding signatures in diffraction experiments. In order to undertake this task we first derive appropriate Mg-AI-B semi-empirical potentials within the Modified Embedded Atom Method formalism. These potentials are also applied to explore the equilibrium Mg{sub 1-x}AI{sub x}B{sub 2} phase diagram for 0 < x < 0.5. Additionally, density functional theory calculations were utilized to study the influence of heterogeneities on the electronic structure and charge distribution in Mg{sub 1-x}AI{sub x}B{sub 2}.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC52-06NA25396

OSTI ID:: 956393

Report Number(s):: LA-UR-09-00756; LA-UR-09-756; ISSN 1520-5207; TRN: US201013%%96

Journal Information:: Journal of Physical Chemistry. B, Vol. 113, Issue 35; ISSN 1520-6106

Country of Publication:: United States

Language:: English

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Title: Modeling of the phase evolution in Mg1-xAlxB2 (0<0.5) and its experimental signatures

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