Performance test methods crystallization properties

To date, results have been obtained for minimum-energy type simulations of elastic deformations of a nearest-neighbor face-centered cubic (fee) crystal of argon [20] with different inclusion shapes (cubic, orthorhombic, spherical, and biaxially ellipsoidal). On bisphenol-A-polycarbonate, elastic constant calculations were also performed [20] as finite deformation simulations to plastic unit events (see [21]). The first molecular dynamics results on a nearest-neighbor fee crystal of argon have also become available [42]. The consistency of the method with thermodynamics and statistical mechanics has been tested to a satisfactory extent [20] e.g., the calculations with different inclusion shapes all yield identical results the results are independent of the method employed to calculate the elastic properties of the system and its constituents (constant-strain and constant-stress simulations give practically identical values). 

The determination of mechanical properties of periodically re-crystallized Pt thin films has been performed using a nanoindentation test. The sample surface was subjected to a loading — unloading cycle with a Berkovich diamond tip. Using the calculation method developed by Oliver and Pharr,local measurements of both hardness H) and Young modulus E) of the thin Pt films have been carried out. 

Before we can discuss in detail the simulation of adsorption and diffusion in zeolites using atomistic simulation we must ensure that the methods and potentials are appropriate for modelling zeolites. The work of Jackson and Catlow reviewed in the previous section shows the success of this approach. Perhaps the most critical test is to apply lattice dynamics and model the effect of temperature as any instability will cause the calculation to fail. Thus we performed free energy minimization calculations on a range of zeolites to test the methodology and applicability to zeolites. As noted in Section 2.2, the extension of the static lattice simulation technique to include the effects of pressure and temperature leading to the calculations of thermodynamic properties of crystals and the theoretical background to this technique have been outlined by Parker and Price [21], and this forms the basis of the computer code PARAPOCS [92] used for the calculations. 

This method of wear asperity deformation measurement can be combined with other measurements to more fully describe local interactions. For example, DSI testing can be performed over the span of the asperity wear track, and the local mechanical properties can be directly correlated with the measured strain. Finally, surface structural characterization can be performed by a combination of methods from etching, FTIR, and other techniques to relate surface strains with reorientation of the crystals, for example. 

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