Results 41 to 50 of about 1,610,034 (354)
Ab initio calculations for the tetragonal PbZr0.5Ti0.5O3 [PDF]
Computational Materials Science, 2013 14 pages, 5 ...
openaire +2 more sources
Ab-initio No-Core Gamow Shell Model calculations with realistic interactions [PDF]
, 2013 14 pages, 12 figuresNo-Core Gamow Shell Model (NCGSM) is applied for the first time to study selected well-bound and unbound states of helium isotopes.
Barrett, B.R. +12 more
core +1 more source
AIP Advances, 2011 The complete elastic tensors of SmScO3 and NdScO3 were measured using resonant ultrasound spectroscopy (RUS) in combination with ab-initio calculations.
K. A. Pestka II, E. S. Scott, Y. Le Page
doaj +1 more source
Raman spectra of BN nanotubes: Ab initio and bond-polarizability model calculations [PDF]
, 2005 peer reviewedWe present ab initio calculations of the nonresonant Raman spectra of zigzag and armchair BN nanotubes. In comparison, we implement a generalized bond-polarizability model where the parameters are extracted from first-principles calculations
Lazzeri, M +15 more
core +1 more source
Ab-initio Green’s Functions Calculations of Atoms [PDF]
AIP Conference Proceedings, 2009 The Faddeev random phase approximation (FRPA) method is applied to calculate the ground state and ionization energies of simple atoms. First ionization energies agree with the experiment at the level of ~10 mH or less. Calculations with similar accuracy are expected to provide information required for developing the proposed quasiparticle-DFT method.
C. Barbieri +5 more
openaire +3 more sources
Ab initio simulations of iron-nickel alloys at Earth's core conditions [PDF]
, 2012 We report ab initio density functional theory calculations on iron–nickel (FeNi) alloys at conditions representative of the Earth's inner core. We test different concentrations of Ni, up to ∼39 wt% using ab initio lattice dynamics, and investigate the ...
Brodholt, JP, Vocadlo, L, Cote, AS
core
Ab initio melting curve of the fcc phase of aluminum [PDF]
, 2002 The melting curve of the face-centered cubic (fcc) phase of aluminum has been determined from 0 to similar to150 GPa using first-principles calculations of the free energies of both the solid and liquid.
Alfe D, Vocadlo, L, Alfe, D, Vocadlo L
core +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
Generalised stacking fault energies of copper alloys - density functional theory calculations [PDF]
Journal of Mining and Metallurgy. Section B: Metallurgy, 2019 Generalised stacking fault energies of copper alloys have been calculated using density functional theory. Stacking fault energy of copper alloys is correlated with the d–electrons number of transition metal alloying element.
Muzyk M., Kurzydłowski K.J.
doaj +1 more source
Model nuclear energy density functionals derived from \emph{ab initio} calculations [PDF]
, 2020 We present the rst application of a new approach, proposed in [Journal of Physics G: Nuclear and Particle Physics, vol. 43, 04LT01 (2016)] to derive coupling constants of the Skyrme energy density functional (EDF) from ab initio Hamiltonian.
Pastore, A. +23 more
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