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183 papers · 1 filter
Thermal Induced Structural Competitiveness and Metastability of Body-centered Cubic Iron under Non-Equilibrium Conditions
Shuai Zhang, Aliza Panjwani, Penghao Xiao +4
The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-ce…
Heterostructure Engineering for Wurtzite LaN
Andrew J. E. Rowberg, Sai Mu, Chris G. Van de Walle
Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-princ…
A theoretical study of the upper bound of surface elevation variance in the Phillips initial stage during wind-wave generation
Tianyi Li, Lian Shen
The resonance mechanism in the initial stage of wind-wave generation proposed by Phillips (J. Fluid Mech., vol. 2, 1957, 417$\unicode{x2013}$445) is a foundation of wind-wave gener…
Advancing Simulations of Coupled Electron and Phonon Nonequilibrium Dynamics Using Adaptive and Multirate Time Integration
Jia Yao, Ivan Maliyov, David J. Gardner +2
Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conj…
Fundamental Microscopic Properties as Predictors of Large-Scale Quantities of Interest: Validation through Grain Boundary Energy Trends
Benjamin A. Jasperson, Ilia Nikiforov, Amit Samanta +3
Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs)…
High-energy transient gas pinholes via saturated absorption
Ke Ou, Victor M. Perez-Ramirez, Sida Cao +6
This letter presents a spatial filter based on saturated absorption in gas as a replacement for the solid pinhole in a lens-pinhole-lens filtering system. We show that an ultraviol…