The magnetocrystalline anisotropy energies (MAEs) of the ferromagnetic metals bcc Fe, fcc and hcp Co, and fcc Ni have been calculated by using the ab initio tight-binding method. Disentangling the strong correlation among the d orbitals with the Hamiltonian in the local spin-density approximation, we have investigated the orbital polarizations induced by the Hubbard U and Racah B. The experimen...

Ab initio molecular dynamics simulations are used to solve the long-standing problem of calculating the free energies of unstable phases, such as fcc W. We find that fcc W is mechanically unstable with respect to long-wavelength shear at all temperatures considered (T>2500 K), while the short-wavelength phonon modes are anharmonically stabilized. The calculated fcc-bcc enthalpy and entropy diff...

Structural reorientations in metallic fcc nanowires are controlled by a combination of size, thermal energy, and the type of defects formed during inelastic deformation. By utilizing atomistic simulations, we show that certain fcc nanowires can exhibit both shape memory and pseudoelastic behavior. We also show that the formation of defect-free twins, a process related to the material stacking f...

Abstract Quaternary placer deposits are becoming increasingly important. Remote sensing is a very powerful tool in discriminating altered areas related to intrusion deposits, which has significantly reduced the cost and time of exploration. In this study, to identify iron-bearing alluvial zones within the 1:100000 sheet of Hamedan, satellite image processing techniques such as band ratio (BR),...

The aim of this study is to obtain a model that can simulate the performance of an industrial Fluidised Catalytic Cracking (FCC) unit in steady and dynamic state, and which will subsequently be used in studies of control and real time optimisation. In this paper, a dynamic model for a R2R type FCC unit is presented. The model includes the riser, the stripper/disengager, the regeneration system ...

This paper examines the explanatory power of transaction cost economics to explain vertical integration decisions for lobbying by firms. We examine 150 lobbying contacts at the Federal Communications Commission (FCC) on the issue of payphone compensation for dial-around calls. When firms lobby on topics that are highly firm-specific and prone to sensitive-information leakage, they are more like...

In this paper, a room acoustics simulation using a finite difference approximation on a face-centered cubic (FCC) grid with finite volume impedance boundary conditions is presented. The finite difference scheme is accelerated on an Nvidia Tesla K20 graphics processing unit (GPU) using the CUDA programming language. A performance comparison is made between 27-point finite difference schemes on a...