Results 51 to 60 of about 1,238,882 (296)
Thermodynamic Parameters of PbTe Crystals: DFT-Calculations
Фізика і хімія твердого тіла, 2016 Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters.
D. M. Freik +2 more
doaj +1 more source
Many-electron calculations of the phase stability of ZrO_{2} polymorphs
Physical Review Research, 2020 Zirconia (ZrO_{2}) has been well studied experimentally for decades, but still poses a severe challenge for computational approaches. We present thorough many-electron benchmark calculations within the random-phase approximation framework of the phase ...
Wernfried Mayr-Schmölzer +4 more
doaj +1 more source
A DFT Study of Ruthenium fcc Nano-Dots: Size-Dependent Induced Magnetic Moments
Nanomaterials, 2023 Many areas of electronics, engineering and manufacturing rely on ferromagnetic materials, including iron, nickel and cobalt. Very few other materials have an innate magnetic moment rather than induced magnetic properties, which are more common.
Marietjie J. Ungerer, Nora H. de Leeuw
doaj +1 more source
, 2012 Stick-ball representation of ferroxidase center from DFT calculations superimposed on the Fe-soaked crystal structure. The ligand to Fe1 is (A) a water molecule, with mixed valence and high multiplicity; (B) a hydroxide ion, with Fe1 reduced and Fe2 ...
Weixiao Y. Wahlgren (129039) +5 more
core +1 more source
Entropy‐Driven Design of Low‐Melting‐Point Alloys via Compositionally Complex Strategy
Advanced Engineering Materials, EarlyView.Conventional low‐melting‐point alloys (LMPAs) are limited by a narrow compositional space and inherent property trade‐offs. This review presents an entropy‐driven design strategy that overcomes these limitations, ushering in a new class of low‐melting‐point compositionally complex alloys (LMCCAs).
Yinghui Shang +6 more
wiley +1 more source
DFT calculations of solids using WIEN2k
, 2003 The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW)+local orbitals (lo) method, one among the most ...
Schwarz, Karlheinz
core +2 more sources
Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations
Aceh International Journal of Science and Technology, 2017 The aim of this work is to explore the adsorption process of an organic pollutant the 2,4,6-trichlorophenol on the clay mineral (kaolinite) surface in order to identify the sites of adsorption as well as conformations corresponding to the lowest energies.
Sara Ghezali, Amina Mahdad-Benzerdjeb
doaj +1 more source
Investigating the Low‐Temperature Phase Stability of the Binary Ta–W System
Advanced Engineering Materials, EarlyView.Atomistic simulations show that the binary Ta–W system forms ordered intermetallic phases, B2‐TaW and D03‐TaW3, as 0 K ground states. Configurational entropy, however, lowers the free energy of the disordered bcc solid solution, which becomes the stable phase above about 400 K.
Klemens Lechner +7 more
wiley +1 more source
Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one
Journal of Spectroscopy, 2016 The theoretical and experimental vibrational frequencies of 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) were investigated. The experimental Laser-Raman spectrum (4000–100 cm−1) and FT-IR spectrum (4000–400 cm−1) of the newly synthesized compound ...
Yusuf Sert +4 more
doaj +1 more source
Data on the comprehensive first-principles diffusion study of the aluminum-magnesium system
Data in Brief, 2020 First-principles calculation of diffusion coefficients between Mg and Al is investigated comprehensively using density functional theory (DFT). The effect of different uncertainty sources arising from first principles calculations has been investigated ...
M.S. Hooshmand +4 more
doaj +1 more source