Effects of Al substitution by Si in Ti3AlC2 nanolaminate
M. A. Hadi,Roknuzzaman,Roknuzzaman,Roknuzzaman,M. T. Nasir,U. Monira,S. H. Naqib,Alexander Chroneos,Alexander Chroneos,Aminul Islam,Aminul Islam,Jose A. Alarco,Kostya Ostrikov +12 more
TLDR
The Fermi level gradually increases, moving towards and past the upper bound of the pseudogap, when the value of x goes from zero to unity, indicating that the structural stability reduces gradually when the amount of Si increases within the Ti3(Al1−xSix)C2 system.Abstract:
Recently, a series of high-purity Ti3(Al1−xSix)C2 solid solutions with new compositions (x = 0.0, 0.2, 0.4, 0.6, 0.8 and 1.0) have been reported with interesting mechanical properties. Here, we have employed density functional theory for Ti3(Al1−xSix)C2 solid solutions to calculate a wider range of physical properties including structural, electronic, mechanical, thermal and optical. With the increase of x, a decrease of cell parameters is observed. All elastic constants and moduli increase with x. The Fermi level gradually increases, moving towards and past the upper bound of the pseudogap, when the value of x goes from zero to unity, indicating that the structural stability reduces gradually when the amount of Si increases within the Ti3(Al1−xSix)C2 system. In view of Cauchy pressure, Pugh’s ratio and Poisson’s ratio all compositions of Ti3(Al1−xSix)C2 are brittle in nature. Comparatively, low Debye temperature, lattice thermal conductivity and minimum thermal conductivity of Ti3AlC2 favor it to be a thermal barrier coating material. High melting temperatures implies that the solid solutions Ti3(Al1−xSix)C2 may have potential applications in harsh environments. In the visible region (1.8–3.1 eV), the minimum reflectivity of all compositions for both polarizations is above 45%, which makes them potential coating materials for solar heating reduction.read more
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Pressure effects on the structural, elastic, magnetic and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases
TL;DR: In this article, the effects of pressure on the structural, elastic, magnetic, and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases using density functional theory were investigated.
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A comprehensive DFT based insights into the physical properties of tetragonal superconducting Mo5PB2
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Semiconductor to metallic transition under induced pressure in Cs2AgBiBr6 double halide perovskite: a theoretical DFT study for photovoltaic and optoelectronic applications
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Indirect to direct band gap transition through order to disorder transformation of Cs2AgBiBr6via creating antisite defects for optoelectronic and photovoltaic applications
TL;DR: In this article , the structural, electronic, optical and mechanical properties of lead-free non-toxic inorganic metallic halide cubic double perovskite Cs2AgBiBr6 in its ordered and disordered forms using first-principles density functional theory (DFT) to verify the suitability of its photovoltaic and optoelectronic applications.
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A comparative DFT exploration on M- and A-site double transition metal MAX phase, Ti3ZnC2
M. A. Hadi,Istiak Ahmed,Malak Azmat Ali,MM Hossain,M. T. Nasir,M.L. Ali,S. H. Naqib,A. K. M. Aminul Islam +7 more
TL;DR: In this paper , density functional theory (DFT) calculations were employed to investigate the structural, electronic, mechanical, lattice dynamic and thermal properties of the Zn-based MAX phase Ti3ZnC2 for comparison with existing Ti3AC2 phases.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
Journal ArticleDOI
First principles methods using CASTEP
Stewart J. Clark,Matthew D. Segall,Chris J. Pickard,P. J. Hasnip,Matt Probert,Keith Refson,Mike C. Payne +6 more
TL;DR: The CASTEP program as mentioned in this paper is a computer program for first principles electro-Nic structure calculations, and some of its features and capabilities are described and near-future development plans outlined.
Journal ArticleDOI
The Elastic Behaviour of a Crystalline Aggregate
TL;DR: The connection between the elastic behavior of an aggregate and a single crystal is considered in this article, with special reference to the theories of Voigt, Reuss, and Huber and Schmid.
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