169 citations · 964 across the 27 of their papers we have counts for
24 papers · 1 filter
Mechanistically-guided materials chemistry: synthesis of new ternary nitrides, CaZrN and CaHfN
Christopher L. Rom, Andrew Novick, Matthew J. McDermott +13
Recent computational studies have predicted many new ternary nitrides, revealing synthetic opportunities in this underexplored phase space. However, synthesizing new ternary nitrid…
Leveraging Language Representation for Material Recommendation, Ranking, and Exploration
Jiaxing Qu, Yuxuan Richard Xie, Kamil M. Ciesielski +3
Data-driven approaches for material discovery and design have been accelerated by emerging efforts in machine learning. However, general representations of crystals to explore the…
YbVSb and EuVSb, vanadium-based kagome metals with Yb and Eu zig-zag chains
Brenden R. Ortiz, Ganesh Pokharel, Malia Gundayao +14
Here we present YbVSb and EuVSb, two new compounds exhibiting slightly distorted vanadium-based kagome nets interleaved with zig-zag chains of divalent Yb an…
Origin of ultra-low thermal conductivity in unconventional clathrates: Strong scattering from extremely low-frequency rattling modes
Kamil M. Ciesielski, Brenden R. Ortiz, Lidia C. Gomes +6
Recent discoveries of materials with ultra-low thermal conductivity open a pathway to significant developments in the field of thermoelectricity. Here, we conduct a comparative stu…
Occupational Disorder as the Origin of Flattening of the Acoustic Phonon Branches in the Clathrate BaGaGe
Susmita Roy, Tyler C. Sterling, Daniel Parshall +4
In the search for high-performance thermoelectrics, materials such as clathrates have drawn attention due to having both glass-like low phonon thermal conductivity and crystal-like…
The Mixing Thermodynamics and Local Structure of High-entropy Alloys from Randomly Sampled Ordered Configurations
Andrew Novick, Quan Nguyen, Roman Garnett +2
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post ho…