Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Phase stability, elastic, electronic, thermal and optical properties of
  Ti3Al1-xSixC2 (0 LE x LE 1): First-principles study   The structural parameters with stability upon Si incorporation and elastic,
electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x
\leq 1) are investigated systematically by the plane wave psedudopotential
method based on the density functional theory (DFT). The increase of some
elastic parameters with increasing Si-content renders the alloys to possess
higher compressive and tensile strength. The Vickers hardness value obtained
with the help of Mulliken population analysis increases as x is increased from
0 to 1. The solid solutions considered are all metallic with valence and
conduction bands, which have a mainly Ti 3d character, crossing the Fermi
level. The temperature and pressure dependences of bulk modulus, normalized
volume, specific heats, thermal expansion coefficient, and Debye temperature
are all obtained through the quasi-harmonic Debye model with phononic effects
for T = 0-1000K and P = 0-50GPa. The obtained results are compared with other
results where available. Further an analysis of optical functions for two
polarization vectors reveals that the reflectivity is high in the
visible-ultraviolet region up to ~ 10.5 eV region showing promise as good
coating material.
  Keywords: Ti3Al1-xSixC2; First-principles; Quasi-harmonic Debye model;
Mechanical properties; Band structure; Optical properties

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The categories of this paper are: solv-int
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The categories of this paper are: q-fin
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The categories of this paper are: econ
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The categories of this paper are: nucl-th
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The categories of this paper are: gr-qc
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The categories of this paper are: hep-ph
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The categories of this paper are: adap-org
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The categories of this paper are: chem-ph
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The categories of this paper are: physics
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The categories of this paper are: astro-ph
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The categories of this paper are: dg-ga
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The categories of this paper are: nlin
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The categories of this paper are: acc-phys
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The categories of this paper are: eess
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The categories of this paper are: q-bio
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The categories of this paper are: ao-sci