A fundamental mechanism for carbon-film lubricity identified by means of ab initio molecular dynamics
نویسندگان
چکیده
منابع مشابه
Ab-Initio Molecular Dynamics
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. Th...
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In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The bioc...
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We compute the free energy of solid and liquid diamond from first-principles electronic structure theory using efficient thermodynamic integration techniques. Our calculated melting curve is in excellent agreement with the experimental estimate of the graphite-diamond-liquid triple point and is consistent with shock wave experiments. We predict the phase diagram of diamond at pressures and temp...
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The Car-Parrinello ab-initio molecular dynamics method is heavily used in studies of the properties of materials, molecules etc. Our Car-Parrinello code, which is being continuously developed at CAMP, runs on several computer architectures. A parallel version of the program has been developed at CAMP based on message passing, currently using the PVM library. The parallel algorithm is based upon...
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Calcium phosphates are the main inorganic components of bone and tooth tissues. The nucleation of calcium phosphates is thought to proceed by aggregation of so called prenucleation clusters (PNCs), which are already present in body fluids before nucleation. This nucleation pathway cannot be fitted in the frame of the Classical Nucleation Theory. We investigated the structure and verified the st...
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ژورنال
عنوان ژورنال: Carbon
سال: 2016
ISSN: 0008-6223
DOI: 10.1016/j.carbon.2016.02.078