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[en] We describe the development of a density-dependent transferable coarse-grain model of crystalline hexahydro-1,3,5-trinitro-s-triazine (RDX) that can be used with the energy conserving dissipative particle dynamics method. The model is an extension of a recently reported one-site model of RDX that was developed by using a force-matching method. The density-dependent forces in that original model are provided through an interpolation scheme that poorly conserves energy. The development of the new model presented in this work first involved a multi-objective procedure to improve the structural and thermodynamic properties of the previous model, followed by the inclusion of the density dependency via a conservative form of the force field that conserves energy. The new model accurately predicts the density, structure, pressure-volume isotherm, bulk modulus, and elastic constants of the RDX crystal at ambient pressure and exhibits transferability to a liquid phase at melt conditions.
[en] In this paper within the frameworks of the synergetic approach the review of dynamical transformations in the material defects atmosphere of atomic technique during synthesis and exploitation process is given
[en] For binary liquid aluminium alloys at infinite dilution, it is demonstrated that there exists a certain correlation between the partial enthalpies of mixing, ΔH-bario, and the partial excess entropies of mixing, ΔS-bario,ex. This correlation is resulted from the fact that both ΔH-bario and ΔSio,ex have similar contribution terms which are related with atomic interaction. With very few exceptions, the ΔH-bario values are in accordance with the values calculated on the basis of the Miedema model. Furthermore, the ΔH-bario values are observed to systematically depend on the atomic number. With the help of the Samsonov's cosideration, this systematic dependence can be explained with the electronic structure of the elements. (Author)
[en] The atomic interactions of PuC with B1 structure were described by Chen–Möbius lattice inversion combined with first-principle calculations. In order to obtain the inversion potential parameters of PuC, three different structures including two virtual crystals were built and the Morse function plus a modified term was adopted to fit the pair-potential curves. The reliability of the inversion potential was tested by checking the stability of the transition of PuC from disordered to ordered state and comparing the calculated and experimental physical and thermal properties of PuC. All the results show that the inversion potential could give a stable and accurate description of the atomic interactions in PuC and the physical and thermal properties of PuC are well reproduced by the potential