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• W2059024897 abstract "The local structural properties in the supercooled liquid and amorphous solid, obtained via fast quenching below the melting point, have been shown to provide important information for understanding the phenomena related to these nonequilibrium states @1,2#. It has been suspected that the conflict between the local close-packing arrangement and the global space-filling placement plays a role in the formation of these disordered states. A geometric consideration of sphere packing helps to illustrate the effect. It has been pointed out by Frank and Kasper @3# that twelve spheres, arranged at the vertices of a regular icosahedron, give the most efficiently closely packed structure around a common center sphere, with each of the outer spheres being surrounded by five other spheres. Such a locally favored structure, however, could not extend to fill up all of space @2#. Indeed, a hierarchy based on the building blocks of spherical geometry is unstable against the long-wavelength orientational fluctuations in flat space @4#. The supercooled state is considered as a state of balance between the local and global preferences and is characterized by a sea of molecules, most of which are connected by fivefold coordinations to their neighbors, mingled with some sixfold or fourfold disclinations. In the equilibrium state, such local structures yield to form a globally ordered crystal where sixfold and fourfold symmetry dominate. The effect of ‘‘geometric frustration’’ has recently been suspected to be responsible for the formation of new amorphous states @5,6#, which is more stable than glassy states at the same temperatures. While such new types of amorphous states may not be unusual in systems of complex molecules @7#, it is worthwhile to examine a system the local geometry of which slightly deviates from the spherical symmetry. In this study, we analyze systematically the short-range orientational as well as translational orders in the quenched states of a dimer system. We examine how the frustration involved in a system with nonspherical local geometries could lead to the formation of amorphous states. It is found that the building blocks based on the detailed geometries of the individual molecules form the basis for the formation of stable structure. The result can still be understood in terms of the concept of geometric frustration. The model system considered in this study consists of 500 rigid dimers in a cubic space, subject to minimum image periodic boundary condition @8#. The molecules interact with each other via a site-site Lennard-Jones potential, 4eN(s/r) 12 2(s/r) 6 O, which mimics certain diatomic molecules with properly chosen bond length b @9#. In our simulation, we choose a small b(50.329s @10#!. We carried out constant-pressure‐constant-enthalpy ~NPH! molecular dynamics simulations on the system, using the extended system method @8#. The translational motion of individual molecules is described by a modified version of Newton’s equation for its center of masses. The rotational motion of each rigid molecule is dictated by the torques generated by the interactions between pairs of atomic sites and is tracked by the time evolution of the transformation matrices between the body frame and the lab frame @8#. The equations of motion were integrated via Gear’s algorithms in a time step of 0.002 t and with an interaction cutoff distance 2.3s. ~In this paper, we use the reduced units defined in terms of the interaction strength e and length s of the Lennard-Jones potential!. The supercooled dimer system considered in this study was quenched in a stepwise manner. With an abrupt lowering of instant temperature by an amount of DT50.025 ~the temperature unit is s/k B) at the beginning of each stage, the system then evolved for 80 time units (t), under an isobaric" @default.
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• W2059024897 date "1998-04-01" @default.
• W2059024897 modified "2023-10-18" @default.
• W2059024897 title "Short-range ordering in the supercooled states of a dimer system" @default.
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• W2059024897 doi "https://doi.org/10.1103/physreve.57.4165" @default.
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