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Viscosity of Silica and Doped Silica Melts: Evidence for a Crossover Temperature
John C. Mauro, Charles R. Kurkjian, Prabhat K. Gupta +1
Silica is known as the archetypal strong liquid, exhibiting an Arrhenius viscosity curve with a high glass transition temperature and constant activation energy. However, given the…
First principles study of the surface of silica and sodium silicate glasses
Zhen Zhang, Walter Kob, Simona Ispas
We use \textit{ab initio} molecular dynamics simulations to investigate the properties of the dry surface of pure silica and sodium silicate glasses. The surface layers are defined…
New optimization scheme to obtain interaction potentials for oxide glasses
Siddharth Sundararaman, Liping Huang, Simona Ispas +1
We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radia…
Hard X-rays as pump and probe of atomic motion in oxide glasses
B. Ruta, F. Zontone, Y. Chushkin +5
Nowadays powerful X-ray sources like synchrotrons and free-electron lasers are considered as ultimate tools for probing microscopic properties in materials. However, the correct in…
Predicting the Structure of Alloys using Genetic Algorithms
Chris E. Mohn, Svein Stølen, Walter Kob
We discuss a novel genetic algorithm that can be used to find global minima on the potential energy surface of disordered ceramics and alloys using a real-space symmetry adapted cr…
A genetic algorithm for the atomistic design and global optimisation of substitutionally disordered materials
Chris E. Mohn, Walter Kob
We present a genetic algorithm for the atomistic design and global optimisation of substitutionally disordered bulk materials and surfaces. Premature convergence which hamper conve…