185 citations · 425 across the 13 of their papers we have counts for
13 papers
Composition-based phase stability model for multicomponent metal alloys
Jay C. Spendlove, Bryan H. Fong, John H. Martin +4
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design…
Testing the rSCAN density functional for the thermodynamic stability of solids with and without a van der Waals correction
Manish Kothakonda, Aaron D. Kaplan, Eric B. Isaacs +6
A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r$^…
Assessing the accuracy of compound formation energies with quantum Monte Carlo
Eric B. Isaacs, Hyeondeok Shin, Abdulgani Annaberdiyev +4
Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Mo…
Inverse Design of Ultralow Lattice Thermal Conductivity Materials Via Lone Pair Cation Coordination Environment
Eric B. Isaacs, Grace M. Lu, Christopher Wolverton
The presence of lone pair (LP) electrons is strongly associated with the disruption of lattice heat transport, which is a critical component of strategies to achieve efficient ther…
Prediction of Li intercalation voltages in rechargeable battery cathode materials: effects of exchange-correlation functional, van der Waals interactions, and Hubbard
Eric B. Isaacs, Shane Patel, Chris Wolverton
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles…
Electronic Structure and Phase Stability of Yb-filled CoSb Skutterudite Thermoelectrics from First Principles
Eric B. Isaacs, Chris Wolverton
Filling the large voids in the crystal structure of the skutterudite CoSb with rattler atoms provides an avenue for both increasing carrier concentration and disrupting lat…