Laalitha Liyanage

Structural, elastic, and thermal properties of cementite (Fe3C) calculated using a modified embedded atom method

Structural, elastic and thermal properties of cementite (Fe

Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional

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Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures

C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to develop an Fe-C alloy MEAM potential, using a statistically-based optimization scheme to reproduce structural and elastic properties of cementite, the interstitial energies of C in bcc Fe as well as heat of formation of Fe-C alloys in L

Site occupancy and magnetic properties of Al-substituted M-type strontium hexaferrite

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Maximum energy product at elevated temperatures for hexagonal strontium ferrite (SrFe12O19) magnet

and B

Theory of magnetic enhancement in strontium hexaferrite through Zn-Sn pair substitution

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AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians

structures. The stability of cementite was investigated by molecular dynamics simulations at high temperatures. The nine single crystal elastic constants for cementite were obtained by computing total energies for strained cells. Polycrystalline elastic moduli for cementite were calculated from the single crystal elastic constants of cementite. The formation energies of (001), (010), and (100) surfaces of cementite were also calculated. The melting temperature and the variation of specific heat and volume with respect to temperature were investigated by performing a two-phase (solid/liquid) molecular dynamics simulation of cementite. The predictions of the potential are in good agreement with first-principles calculations and experiments.

PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials

We study the physical properties of Zn

The AFLOW Fleet for Materials Discovery

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From Electrons to Atoms: Designing an Interatomic Potential for Fe-C Alloys

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