Zobrazeno 1 - 10
of 202
pro vyhledávání: '"Rustad, James R."'
Autor:
Rustad, James R.
Electronic structure calculations carried out to estimate the free energies of Na(aq)+ exchange for lithium in LiM2(PO4)3 (LMP, M=Si4+,Ge4+,Ti4+,Sn4+,Zr4+) and Li1+xAlxM2-x(PO4)3 (LAMP; M=Ge4+,Ti4+, between 0 and 0.5) compounds in seawater. The calcu
Externí odkaz:
http://arxiv.org/abs/1606.02177
Autor:
Rustad, James R.
The energies of the alkali exchange reactions are computed from density functional calculations for a series of alkali silicate minerals. First-principles calculations are compared against (1) experiment; (2) thermodynamic models; (3) calculations us
Externí odkaz:
http://arxiv.org/abs/1606.01051
Autor:
Rustad, James R.
A series of density functional electronic structure calculations were carried out to better understand the crystallographic factors governing the stability of LinA3B2O12 lithium garnet phases against hydration. The reaction studied is H2O + LinA3B2O1
Externí odkaz:
http://arxiv.org/abs/1606.01807
Autor:
Rustad, James R.
Molecular dynamics calculations are carried out on pure, Al-substituted, and In-substituted LLZO. The calculations show that the tendency of Al to occupy the 24d sites in LLZO lithium ion conductors is hypothesized here to negatively impact ionic con
Externí odkaz:
http://arxiv.org/abs/1605.08598
Quasiharmonic Lattice Dynamics Calculations of Energy Balances in the Thermal Expansion of ULE Glass
Autor:
Rustad, James R.
Quasiharmonic lattice dynamics calculations are carried out on SiO2-TiO2 glass mixtures (TiO2 less than or equal to 20 weight percent) showing that the addition of TiO2 systematically lowers the thermal expansion of high purity fused silica. Adding t
Externí odkaz:
http://arxiv.org/abs/1605.08234
Autor:
Rustad, James R.
The thermal expansion of pure and Ti-bearing fused silica was estimated using free energy minimization lattice dynamics calculations in the quasiharmonic approximation. While the calculations give the expected drop in the coefficient of thermal expan
Externí odkaz:
http://arxiv.org/abs/1404.0264
Autor:
Rustad, James R.
The production histories of seventeen raw materials are analyzed with the logistic model. Although many of these resources have exhibited logistic behavior in the past, they now show exponential or super-exponential growth. In most cases, the transit
Externí odkaz:
http://arxiv.org/abs/1107.4753
Autor:
Rustad, James R.
Electronic structure calculations are carried out to estimate the heats of formation of rare-earth orthophosphates from their oxides. The calculated heats of formation are systematically about 40 kJ/mol less exothermic than the measured values. Based
Externí odkaz:
http://arxiv.org/abs/1107.4261
Ab Initio calculation of the vibrational spectrum and thermodynamic properties of rhombohedral P4O10
Autor:
Rustad, James R.
Plane-wave pseudopotential methods and density functional perturbation theory are used to calculate the phonon density of states and thermodynamic functions of h-P4O10. The calculated vibrational spectrum is in good agreement with the measured spectr
Externí odkaz:
http://arxiv.org/abs/1106.5824
We perform density functional calculations of the equilibrium 57Fe/54Fe ratios for ferrous iron dissolved in periclase and MgSiO3 perovskite at the pressures and temperatures of the Earth's mantle. Pressure increases the partitioning of 57Fe into bot
Externí odkaz:
http://arxiv.org/abs/0807.4742