2015/10/19 by Arthur France-Lanord, Arthur France‐Lanord, Patrick Soukiassian +9
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Boron and Carbon Nanomaterials Research #Charge (physics) #Chemical physics #Energy (signal processing) #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Materials science #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Molecule #Nanostructure #Nanotechnology #Physics #Quantum mechanics #Thermal #Thermal properties of materials #Thermodynamics #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1510.05416
14 pages, 9 figures
arxiv created 2015/10/19 · openalex publication_date 2015/10/19 · arxiv updated 2015/10/20 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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 parameterized the third-generation Charge Optimized Many-Body (COMB3) potential using solely ab initio total energies, forces, and stress tensors as input. The quality and the predictive power of the new forcefield is assessed by computing properties including the cohesive energy and density of SiO2 polymorphs, surface energies of alpha-quartz, and phonon densities of states of crystalline and amorphous phases of SiO2. Comparison with data from experiments, ab initio calculations, and molecular dynamics simulations using published forcefields including BKS (van Beest, Kramer, and van Santen), ReaxFF, and COMB2 demonstrate an overall improvement of the new parameterization. The computed temperature dependence of the thermal conductivity of crystalline alpha-quartz and the Kapitza resistance of the interface between crystalline Si(001) and amorphous silica are in excellent agreement with experiment, setting the stage for simulations of complex nanoscale heterostructures.