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We use first-principles total-energy calculations based on density functional theory to study the site occupancy and magnetic properties of Al-substituted M -type strontium hexaferrite SrFe12−xAlxO19 with x = 0.5 and x = 1.0. We find that the non-magnetic Al 3+ ions preferentially replace Fe 3+ ions at two of the majority spin sites, 2a and 12k, eliminating their positive contribution to the total magnetization causing the saturation magnetization Ms to be reduced as Al concentration x is increased. Our formation probability analysis further provides the explanation for increased magnetic anisotropy field when the fraction of Al is increased. Although Al 3+ ions preferentially occupy the 2a sites at a low temperature, the occupation probability of the 12k site increases with the rise of the temperature. At a typical annealing temperature (> 700 • C) Al 3+ ions are much more likely to occupy the 12k site than the 2a site. Although this causes the magnetocrystalline anisotropy K1 to be reduced slightly, the reduction in Ms is much more significant. Their combined effect causes the anisotropy field Ha to increase as the fraction of Al is increased, consistent with recent experimental measurements.[4] decreased coercivity. However, the coercivity of the M-type hexaferrites is not increased significantly by these cation substitutions, and is still much smaller than that of Nd-Fe-B magnet [15].Al substitution in the M-type hexaferrite has been more effective in enhancing coercivity [16][17][18][19][20]. Particularly, Wang et al synthesized Al-doped SFO SrFe 12−x Al x O 19 (SFAO) with Al content of x = 0 − 4 using glycinnitrate method and subsequent annealing in a temperature over 700 • C obtaining the largest coercivity of 17.570 kOe, which is much larger than that of SFO (5.356 kOe) and exceeds even the coercivity of the Nd 2 Fe 17 B (15.072 kOe) [1]. Wang and co-workers also observed that the coercivity of the SFAO increases with increasing Al concentration at a fixed annealing temperature. These results call for a systematic understanding, from first principles, of why certain combinations of dopants lead to particular results. This theoretical understanding will be essential in systematically tailoring the properties of SFO.

General theory of semi-empirical potential methods including embedded-atom method and modified-embedded-atom method (MEAM) is reviewed. The procedures to construct these potentials are also reviewed. A multi-objective optimization (MOO) procedure has been developed to construct MEAM potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple target values that consist of important material properties obtained from experiments and first-principle calculations based on density-functional theory. The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy-formation energies, and the forces on atoms in a variety of structures. The accuracy of the present potential is assessed by computing several material properties of Mg including their thermal properties. We found that the new MEAM potential shows a significant improvement over previously published potentials, especially for the atomic forces and melting temperature calculations.

We report a molecular dynamics simulation of melting of tungsten (W) nanoparticles. The modified embedded atom method (MEAM) interatomic potentials are used to describe the interaction between tungsten atoms. The melting temperature of unsupported tungsten nanoparticles of different sizes are found to decrease as the size of the particles decreases. The melting temperature obtained in the present study is approximately a decreasing function of inverse radius, in a good agreement with the predictions of thermodynamic models. We also observed that the melting of a W nanoparticle is preceded by the premelting of its outer skin at a temperature lower than its melting temperature.PACS. 61.46.Df Nanoparticles -61.46.-w Nanoscale materials -64.70.Dv Solid-liquid transitions -65.80.+n Thermal properties of small particles, nanocrystals, and nanotubes