In this paper we derive a lower bound, independent from the number of atoms N , for the minimal interatomic distances between atoms in a cluster whose total energy is modelled by means of the so called Morse potential. A similar result was previously proven for Lennard-Jones clusters but the proof can not be extended to Morse clusters. Besides the theoretical interest, the derivation of this lo...

Effective interatomic potentials are frequently utilized for large-scale simulations of materials. In this work, we generate an effective interatomic potential, with Niobium as an example, using the force-matching method derived from a material database which is created by the first-principle molecular dynamics. It is found that the potentials constructed in the present work are more transferab...

The Poisson ratio v of a polycrystalline aggregate was calculated for both the face-centered cubic and the body-centered cubic cases. A general two-body central-force interatomatic potential was used. Deviations of v from 0.25 were verified. A lower value of v is predicted for the f.c.c. case than for the b.c.c. case. Observed values of v for twenty-three cubic elements are discussed in terms o...

In recent years, parametric relationships between interatomic potential energy functions have been developed in the realm of molecular chemistry and condensed matter physics. However, no parametric relationships have been developed so far among intra-atomic potentials. As an extension of previous works into the realm of intra-atomic potentials, we herein consider the possibility that hadronic p...

Over the last decade, nanoscience and nanotechnology [1–4] have emerged as two of the pillars of the research that will lead us to the next industrial revolution [5] and, together with molecular biology and information technology, will map the course of scientific and technological developments in the 21st century. This progress has been largely due to the development of sophisticated theoretic...

In this work, an interatomic potential for the beryllium-tungsten system is derived. It is the final piece of a potential puzzle, now containing all possible interactions between the fusion reactor materials beryllium, tungsten and carbon as well as the plasma hydrogen isotopes. The potential is suitable for plasma-wall interaction simulations and can describe the intermetallic Be(2)W and Be(12...