The Gibbs free energies of bcc and fcc Mo are calculated from first principles in the quasiharmonic approximation in the pressure range from 350 to 850 GPa at room temperatures up to 7500 K. It is found that Mo, stable in the bcc phase at low temperatures, has lower free energy in the fcc structure than in the bcc phase at elevated temperatures. Our density-functional-theory-based molecular dyn...

The Filon–Clenshaw–Curtis method (FCC) for the computation of highly oscillatory integrals has been proposed by Domı́nguez, Graham and Smyshlayev and is known to attain surprisingly high precision. Yet, for large values of frequency ω it is not competitive with other versions of the Filon method, which use high derivatives at critical points and exhibit high asymptotic order. In this paper we pr...

In the present work, ternary special quasirandom structures SQSs for a fcc solid solution phase are generated at different compositions, xA=xB=xC= 1 3 and xA= 1 2 , xB=xC= 1 4 , whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-pri...

The equations of state for solid (with bcc, fcc, and hcp structures) and liquid phases of Fe were defined via simultaneous optimization of the heat capacity, bulk moduli, thermal expansion, and volume at room and higher temperatures. The calculated triple points at the phase diagram have the following parameters: bcc-fcc-hcp is located at 7.3 GPa and 820 K, bcc-fcc-liquid at 5.2 GPa and 1998 K,...

This study examined geographic, racial/ethnic, and sociodemographic disparities in parental reporting of receipt of family-centered care (FCC) and its components among US children aged 0-17 years. We used the 2011-2012 National Survey of Children's Health to estimate the prevalence and odds of not receiving FCC by covariates. Based on parent report, 33.4% of US children did not receive FCC. Chi...

Natural formation of the bcc modification for Co was demonstrated to occur upon precipitation of Co in supersaturated Au90Co10 alloy. The microstructural evolution was investigated by high resolution transmission electron microscopy. Co precipitation starts with the formation of very thin coherent plates along {100}Au. This initially precipitated Co was shown to be a hitherto unknown metastable...

We report the direct soft chemical synthesis and characterization of a family of face centered cubic (fcc) and partially ordered face centered tetragonal (fct) FePt nanoparticles (NPs) suitable for biomedical applications. Both fcc and partially ordered fct-FePt NPs are synthesized by employing a simple polyol method. By using polyvinyl pyrolidone (PVP) as a stabilizer in various ratios during ...

We report the direct soft chemical synthesis and characterization of a family of face centered cubic (fcc) and partially ordered face centered tetragonal (fct) FePt nanoparticles (NPs) suitable for biomedical applications. Both fcc and partially ordered fct-FePt NPs are synthesized by employing a simple polyol method. By using polyvinyl pyrolidone (PVP) as a stabilizer in various ratios during ...