Theory of dynamical stability for two- and three-dimensional Lennard-Jones crystals
نویسندگان
چکیده
The dynamical stability of three-dimensional (3D) Lennard-Jones (LJ) crystals has been studied for many years. fcc and hcp structures are dynamically stable, while the bcc structure is stable only long-range LJ potentials that characterized by relatively small integer pairs $(m,n)$. Here, we study two-dimensional (2D) crystals, where planar hexagonal, buckled honeycomb, square assumed. We demonstrate property 2D 3D can be classified into four groups depending on instabilities square, investigated within analytical expressions. structure-stability relationship between elemental metals in periodic table also discussed.
منابع مشابه
Dynamics of vacancies in two-dimensional Lennard-Jones crystals.
Vacancies represent an important class of crystallographic defects, and their behaviors can be strongly coupled with relevant material properties. In this work, we study the dynamics of generic n-point vacancies in two-dimensional Lennard-Jones crystals in several thermodynamic states. Simulations reveal the spectrum of distinct, size-dependent vacancy dynamics, including the nonmonotonously va...
متن کاملEquilibrium spherically curved two-dimensional Lennard-Jones systems.
To learn about the basic aspects of nanoscale spherical molecular shells during their formation, spherically curved two-dimensional N-particle Lennard-Jones systems are simulated, studying curvature evolution paths at zero temperature. For many N values (N<800) equilibrium configurations are traced as a function of the curvature radius R. Sharp jumps for tiny changes in R between trajectories w...
متن کاملCaloric Curves in two and three - dimensional Lennard - Jones - like systems including Long - range forces
We present a systematic study of the thermodynamics of two and three-dimensional generalized Lennard-Jones (LJ) systems focusing on the relationship between the range of the potential, the system density and its dimension. We found that the existence of negative specific heats depends on these three factors and not only on the potential range and the density of the system as stated in recent co...
متن کاملDislocation mobility in two-dimensional Lennard–Jones material
In seeking to understand at a microscopic level the response of dislocations to stress, we have undertaken to study as completely as possible the simplest case: a single dislocation in a two-dimensional crystal. The intention is that results from this study will be used as input parameters in larger length scale simulations involving many defects. We present atomistic simulations of defect moti...
متن کاملSolvation of Two-dimensional Lennard-Jones Solutes. Thermodynamic Perturbation Theory and Monte Carlo Simulations
We study the transfer of two-dimensional Lennard-Jones solutes into the two-dimensional Lennard-Jones solvent. Thermodynamic quantities associated with this process are calculated. For this purpose the Monte Carlo method in two different ensembles, reflecting different thermodynamic restrictions, is utilized. The excess free enthalpy, excess enthalpy (p,T), and excess free energy and excess int...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical review
سال: 2021
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.103.075406