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Molecular dynamics (MD) is a technique of atomistic simulation which has facilitated scientific discovery of interactions among particles since its advent in the late 1950s. Its merit lies in incorporating statistical mechanics to allow for examination of varying atomic configurations at finite temperatures. Its contributions to materials science from modeling pure metal properties to designing nanowires is also remarkable. This review paper focuses on the progress of MD in understanding the behavior of iron — in pure metal form, in alloys, and in composite nanomaterials. It also discusses the interatomic potentials and the integration algorithms used for simulating iron in the literature. Furthermore, it reveals the current progress of MD in simulating iron by exhibiting some results in the literature. Finally, the review paper briefly mentions the development of the hardware and software tools for such large-scale computations.

A novel lead zinc titanate tungsten oxide (PbZn${}_{1∕3}$Ti${}_{1∕3}$W${}_{1∕3}$O${}_3)$ single perovskite was synthesized employing a cost-effective solid-state reaction technique. A phase transition occurs from tetragonal (P4mm) to monoclinic (C2/m) after substituting zinc (Zn) and tungsten (W) into the B-site of the pure lead titanate. The average crystallite size and micro-lattice strain are 66.2nm and 0.159%, respectively, calculated by the Williamson–Hall method. The grains are uniformly distributed through well-defined grain boundaries and the average grain size is about 17.8$\mu$m analyzed from the SEM micrograph. Raman spectrum suggests the presence of all constituent elements in the sample. The UV–Visible study suggests that the sample is suitable for photovoltaic applications because of high bandgap energy $E_g=4.17$eV. The dielectric study confirms the negative temperature coefficient resistance (NTCR) behavior of the sample. The activation energy increases from 13.9meV to 142meV with a rise of temperature suggesting that ac conductivity is thermally activated. The thermally activated relaxation process was managed by immobile charge carriers at low temperatures while defects and oxygen vacancies at higher temperatures. The presence of the asymmetrical curves in modulus plots confirms the non-Debye-type behavior. Both Nyquist and Cole–Cole semi-circular arcs confirm the semiconductor nature of the sample.