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The present study aims at a better understanding of the high piezoelectric properties encountered in lead-based ferroelectrics by focusing on the extrinsic contributions to the response. The main characteristics of these materials are the highly nonlinear ...
Due to their limited length of structural coherence nanocryst. materials show very diffuse powder x-ray diffraction patterns that are difficult to interpret unambiguously. A combination of high-energy x-ray powder diffraction and at. pair distribution func ...
By using first-principles molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at T = 300 K. The amorphous configurations have been obtained via cooling from the liquid state followed by extensive relax ...
We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...
State-of-the-art devices in the consumer electronics market are relying more and more on Multi-Processor Systems-On-Chip (MPSoCs) as an efficient solution to meet their multiple design constrains, such as low cost, low power consumption, high performance a ...
First-principles molecular dynamics simulations are carried out to study the structural properties of liquid GeSe2. We use a generalized gradient approximation for the exchange and correlation energy, which we find to improve significantly upon the local d ...
The structure of Liquid GeSe2 at T = 1373 K has been investigated by first-principles molecular dynamics. The calculated total neutron structure factor is in good agreement with recent experimental data. We found that the disappearance with increasing temp ...
We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([Cnmim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. The charges were assigned by fitting the electr ...
By using first-principle molecular dynamics within density functional theory, we study the structural properties of amorphous GeSe2 at a temperature T of 300 K. For each property, a statistical average is obtained from six independent partial averages take ...
[1] Room temperature investigations of the single-crystal elastic moduli and anisotropy of the epsilon phase of iron are performed up to 30.3 GPa using the radial X-ray diffraction technique. The accuracy of the calculated elastic moduli has improved compa ...
