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Thermodynamic origins of multimode spinodal decomposition in multicomponent alloys
Pravan Omprakash
In a binary alloy, spinodal decomposition has one composition direction in which the free energy can fall. A multicomponent alloy has more directions available, yet its elements us…
Activating Basal Planes in Transition Metal Dichalcogenides for CO2 Reduction to CO through Alloying
Eric Montufar-Morales, Daniel Rinder, Pravan Omprakash +2
Transition metal dichalcogenides (TMDCs) have emerged as highly tunable platforms for electrocatalysis, particularly for the CO2 reduction reaction (CO2RR). While TMDC edge sites e…
Beyond the Binary Hull: Higher-Order Thermodynamic Stabilization in Inorganic Ternary Compounds
Pravan Omprakash
Stable ternary compounds lie below every competing phase on a conventional convex hull, but this does not reveal whether their stability is inherited from already favorable binarie…
First-principles-based Prediction of Phase Fields: Part I. Binary and Ternary Refractory Alloys
Pravan Omprakash, Nicholas Crnkovich, John Cavin +3
Multiple principal element alloys (MPEAs) exhibit complex phase equilibria involving multinary solid solutions and intermetallics, which makes it challenging to predict their tempe…
Twist-induced Out-of-plane Ferroelectricity in Bilayer Hafnia
Jian Huang, Gwan Yeong Jung, Pravan Omprakash +6
Ferroelectric HfO2 is a promising candidate for next-generation memory devices due to its CMOS compatibility and ability to retain polarization at nanometer scales. However, the po…
Design Rules and Discovery of Face-Sharing Hexagonal Perovskites
M. J. Swamynadhan, Gwan Yeong Jung, Pravan Omprakash +1
Hexagonal perovskites with face-sharing octahedral connectivity are an underexplored class of materials. We propose quantitative design principles for stabilizing face-sharing ABX3…
Hole-doping reduces the coercive field in ferroelectric hafnia
Pravan Omprakash, Gwan Yeong Jung, Guodong Ren +1
Ferroelectric hafnia (HfO2) holds promise for next-generation memory and logic applications because of its CMOS compatibility. However, the high coercive field required for polariz…
Sub-nm2 ferroelectric domains via charged 180 degree walls in ZrO2
Nashrah Afroze, Hamoon Fahrvandi, Guodong Ren +31
Flat phonon bands in fluorite ferroelectrics (HfO2 or ZrO2) shrink polar domains laterally to an irreducible half-unit-cell width (0.27 nm) within which the vertical arrangement of…
SymPlex Plots for Visualizing Properties in High-Dimensional Alloy Spaces
John Cavin, Pravan Omprakash, Adrien Couet +1
Conventional visualization tools such as phase diagrams and convex hulls are ill-suited to visualize multiple principal element alloys (MPEAs) due to their large compositional spac…
Polarization Pinning at Antiphase Boundaries in Multiferroic YbFeO
Guodong Ren, Pravan Omprakash, Xin Li +4
The switching characteristics of ferroelectrics and multiferroics are influenced by the interaction of topological defects with domain-walls. We report on the pinning of polarizati…
Antiferroelectric Hafnia Down to the 2D Limit
Xin Li, Guodong Ren, Haidong Lu +16
Antiferroelectricity is a material property characterized by alternating electric dipoles spontaneously ordered in antiparallel directions. Antiferroelectrics are promising for ene…