111 citations · 112 across the 10 of their papers we have counts for
11 papers
First-principles calculation of the stabilities of LMP/LAMP lithium superionic conductors against sodium-ion exchange in seawater
James R. Rustad
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 (…
Measures of Basicity in Silicate Minerals Revealed by Alkali Exchange Energetics
James R. Rustad
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…
First-principles calculation of the stabilities of lithium garnet compositions against hydration
James R. Rustad
A series of density functional electronic structure calculations were carried out to better understand the crystallographic factors governing the stability of LinA3B2O12 lithium ga…
The Effect of Tetrahedral versus Octahedral Network-Blocking Atom Substitutions on Lithium Ion Conduction in LLZO Garnet
James R. Rustad
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 lith…
Quasiharmonic Lattice Dynamics Calculations of Energy Balances in the Thermal Expansion of ULE Glass
James R. Rustad
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 systematica…
Lattice Dynamics Calculation of the Thermal Expansion of Pure and Ti-Bearing Fused Silica in the Quasi-Harmonic Approximation
James R. Rustad
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 c…