Journal ArticleDOI
First-principles molecular dynamics simulation of liquid Mg3Bi2
TLDR
In this article, first-principles molecular dynamics simulations of the liquid Mg-Bi system at different compositions were presented for the pure Mg and Bi liquid components, the stoichiometric liquid, and a Mgrich composition.Abstract:
The liquid Mg - Bi system exhibits strong compound formation at the `octet' composition . We present results of first-principles molecular dynamics simulations of this alloy system at different compositions: the pure Mg and Bi liquid components, the stoichiometric liquid, and a Mg-rich composition . For the pure liquids, our results are in excellent agreement with experimental diffraction data. For , a significant modification of the characteristics of the local ordering is found w.r.t. the crystalline -phase: the ordering in the liquid is much more ionic. This structural modification is consistent with the structure of the superionic -phase, that was reported recently by Barnes et al 1994 J. Phys.: Condens. Matter 6 L467. Our simulations cannot reproduce the `reverse' metal - nonmetal transition observed upon melting, the computed conductivity being much larger than found in experiments. Instead, for the Mg-rich alloy, the calculated conductivity approaches closely to the experimental value.read more
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Short- and intermediate-range structure of liquid GeSe2
TL;DR: In this paper, a generalized gradient approximation for the exchange and correlation energy of liquid GeSe2 was used to describe both the short-range and intermediate-range structure of the liquid, and a very good agreement with experiment was obtained for the total neutron structure factor over the entire range of momentum transfer.
Journal ArticleDOI
Thermal stability and elastic properties of Mg3Sb2 and Mg3Bi2 phases from first-principles calculations
TL;DR: In this paper, structural stabilities, elastic properties and electronic structures have been determined from first-principles calculation by using Castep and Dmol program based on the density functional theory for Mg 17 Al 12, Mg 3 Bi 2 and Mg3 Sb 2 phases.
Journal ArticleDOI
High-throughput ab initio analysis of the Bi–In, Bi–Mg, Bi–Sb, In–Mg, In–Sb, and Mg–Sb systems
TL;DR: In this article, the authors used high-throughput ab initio calculations to explore the low-temperature phase diagrams for the following systems: Bi−In, Bi-Mg, Bi−Sb, In−Mg and Mg-Sb.
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High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems
TL;DR: In this paper, the authors used high-throughput ab initio calculations to explore the low-temperature phase diagrams for the following binary alloys: {Bi-In, Bi-Mg, BiSb, In-Sg, In Sb, and Mg-Sb}.
Journal ArticleDOI
Density functional calculations for Zintl systems: structure, electronic structure and electrical conductivity of liquid NaSn alloys
TL;DR: In this paper, an ab initio (Car-Parrinello) method as well as an approximate LCAO-DFT scheme are applied for five different compositions of liquid NaSn alloys, covering the range from 20 to 80% sodium.
References
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Canonical dynamics: Equilibrium phase-space distributions
TL;DR: The dynamical steady-state probability density is found in an extended phase space with variables x, p/sub x/, V, epsilon-dot, and zeta, where the x are reduced distances and the two variables epsilus-dot andZeta act as thermodynamic friction coefficients.
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A unified formulation of the constant temperature molecular dynamics methods
TL;DR: In this article, the authors compared the canonical distribution in both momentum and coordinate space with three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 77, 63 (1983); and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983).
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Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more
TL;DR: In this article, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
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Efficacious Form for Model Pseudopotentials
Leonard Kleinman,D. M. Bylander +1 more
TL;DR: In this paper, a simple way has been discovered to put model pseudopotentials, $V(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}}), into a form which reduces the number of integrals required for an energy-band calculation from ϵ(n+1) to ϵ (n+2) for each $l$ in the sum.
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Pseudopotentials that work: From H to Pu
TL;DR: In this article, a consistent set of pseudopotentials has been developed for the entire Periodic Table, and a scheme used to generate the numerical potentials, the fitting procedure, and the testing of the fit are discussed.