Thermoelastic properties of alpha-iron from first-principles
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Simplified vibrational densities of states for five different carbonates are constructed using measured IR and Raman spectra. From the spectroscopic models we calculate thermodynamic and thermoelastic properties of magnesite, calcite, aragonite, dolomite, ...
The macroscopic properties of ferroelectric materials depend directly on the domain configuration and the structure of the domain boundaries. For this reason, their study is of great scientific and technological interest. Several models have been developed ...
The novel fast-growth or multiple steering mol. dynamics (MSMD) technique has been recently developed by Jarzynski to calc. free energy profiles along general transformation pathways (Phys. Rev. Lett. 1997, 78, 2690-2693; Phys. Rev. E 1997, 56, 5018-5035). ...
Poly-quasicrystalline samples of an icosahedral Al-Cu-Fe alloy have been deformed in compression tests under constant-strain-rate conditions at temperatures ranging from room temperature up to 1020 K (m approximate to 1150 K, where T-m is the melting tempe ...
