21 citations · 24 across the 3 of their papers we have counts for
4 papers · 1 filter
Unveiling and quantifying the topology-dependent pre-melting of nanoparticles
Marthe Bideault, Arnaud Allera, Ryoji Asahi +2
The melting of metallic nanoparticles is governed by surface premelting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this clas…
Structure, Energy, and Thermal Transport Properties of Si-SiO Nanostructures using an Ab initio based Parameterization of a Charge-Optimized Many-Body Forcefield
Arthur France-Lanord, Patrick Soukiassian, Christian Glattli +1
In an effort to extend the reach of current ab initio calculations to simulations requiring millions of configurations for complex systems such as heterostructures, we have paramet…
Formation of Nickel-Platinum Silicides on a Silicon Substrate: Structure, Phase Stability, and Diffusion from Ab initio Computations
M. Christensen, V. Eyert, C. Freeman +5
The formation of Ni(Pt)silicides on a Si(001) surface is investigated using an ab initio approach. After deposition of a Ni overlayer alloyed with Pt, the calculations reveal fast…
Structure and optical properties of alpha- and gamma-cerium sesquisulfide
Rene Windiks, Erich Wimmer, Leonid Pourovskii +2
Structural and electronic properties of the alpha- and gamma-phases of cerium sesquisulfide, Ce2S3, are examined by first-principles calculations using the GGA+U extension of densi…