Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not quite exact for real atoms, molecules, and solids. (2) The density functional for the exchange-correlation energy, which must be approximated, arises from the tendency of electrons to avoid one another...

We propose a type of elastic metamaterial comprising fluid-solid composite inclusions which can possess a negative shear modulus and negative mass density over a large frequency region. Such a material has the unique property that only transverse waves can propagate with a negative dispersion while longitudinal waves are forbidden. This leads to many interesting phenomena such as negative refra...

Gábor Csányi,* Stefan Goedecker, and T. A. Arias Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 Département de Recherche Fondamentale sur la Matière Condensée, SP2M/NM, CEA-Grenoble, 38054 Grenoble cedex 9, France Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853 ~Received 20 July 2001; published 20 February 2002!

Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of st...

      In this article, the crystallization of polyethylene is investigated by the modified weighted density approximation. Also, a direct correlation function of polyethylene based on the RISM theory is used. The free energy of a polyethylene is calculated using the density functional theory. The crystallization and also the solid and liquid densities of polyethylene are calculated and compared...

All-solid-state batteries using inorganic solid electrolytes (SEs) are considered to be ideal batteries for electric vehicles and plug-in hybrid electric vehicles because they are potentially safer than conventional lithium-ion batteries (LIBs). In addition, all-solid-state batteries are expected to have long battery life owing to the inhibition of chemical side reactions because only lithium i...

The purpose of present research was production ofZr-based alloy as the nuclear fuel cladding by mechanical alloying (MA) and sintering process. Firstly, Zr and Cr powders were mechanically alloyed to produce the refractory and hard Zr-10 wt% Cr alloy, and then, the powder mixtures were consolidated by press and following sintering at temperature of 800˚C min. The phase evolution, microstructura...

Nowadays, atomic-force microscopy plays a significant role in nanoscience and nanotechnology, and is widely used for direct measurement at atomic scale and scanning the sample surfaces. In tapping mode, the microcantilever of atomic-force microscope is excited at resonance frequency. Therefore, it is important to study its resonance. Moreover, atomic-force microscopes can be operated in fluid e...

heat transfer phenomena in batch fluidized bed dryer have been studied and analyzed using three phase model including solid phase, interstitial gas phase and bubble phase based on rizzi model. new correlations of heat transfer coefficient to surrounding and convection heat transfer coefficient between solid and interstitial gas are being proposed. in addition, some modifications have been done ...