111 citations · 112 across the 10 of their papers we have counts for
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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…
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…
Density functional calculation of the heats of formation of rare-earth orthophosphates
James R. Rustad
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 systemat…