Simulation of Material Properties Below the Debye Temperature: A Path-Integral Molecular Dynamics Case Study of Quartz

Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can modify material properties at temperatures below the Debye temperature. The difference between classical and quantum mechanical results for bond lengths, bond angles, elastic modulii, and some dynamical properties is calculated and comparison to experimental data is done. Only quantum mechanical simulations are able to reflect the correct thermomechanical properties below room temperature. It is discussed in how far classical and PIMD simulations can be helpful in constructing improved potential energy surfaces for silica.Comment: 8 pages, 9 figures, submitted to J. Chem. Phy

Interatomic potentials: Achievements and challenges

Interactions between atoms can be formally expanded into two-body, three-body, and higher-order contributions. Unfortunately, this expansion is slowly converging for most systems of practical interest making it inexpedient for molecular simulations. This is why effective descriptions are needed for the accurate simulation of many-atom systems. This article reviews potentials designed towards this end with a focus on empirical interatomic potentials not necessitating a-priori knowledge of what pairs of atoms are bonded to each other, i.e., on potentials meant to describe defects and chemical reactions from bond breaking and formation to redox reactions. The classes of discussed potentials include popular two-body potentials, embedded-atom models for metals, bond-order potentials for covalently bonded systems, polarizable potentials including charge-transfer approaches for ionic systems and quantum-Drude oscillator models mimicking higher-order and many-body dispersion. Particular emphasis is laid on the question what constraints on materials properties ensue from the functional form of a potential, e.g., in what way Cauchy relations for elastic tensor elements can be violated and what this entails for the ratio of defect and cohesive energies. The review is meant to be pedagogical rather than encyclopedic. This is why we highlight potentials with functional forms that are sufficiently simple to remain amenable to analytical treatments, whereby qualitative questions can be answered, such as, why the ratio of boiling to melting temperature tends to be large for potentials describing metals but small for pair potentials. However, we abstain for the most part from discussing specific parametrizations. Our main aim is to provide a stimulus for how existing approaches can be advanced or meaningfully combined to extent the scope of simulations based on empirical potentials

Static and Dry Friction due to Multiscale Surface Roughness

It is shown on the basis of scaling arguments that a disordered interface between two elastic solids will quite generally exhibit static and "dry friction" (i.e., kinetic friction which does not vanish as the sliding velocity approaches zero), because of Tomlinson model instabilities that occur for small length scale asperities. This provides a possible explanation for why static and "dry" friction are virtually always observed, and superlubricity almost never occurs