MOLECULAR DYNAMICS STUDY OF THE STRUCTURE AND PROPERTIES OF TWIST BOUNDARIESReportar como inadecuado




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Abstract : Molecular dynamics simulations of the structure and thermodynamic properties of Σ5 001 twist boundaries were performed. The systems interacted through interatomic potential functions chosen to represent Ar and NaCl, and the simulations were conducted over a range of temperatures from low temperature to bulk melting. Excess thermodynamic properties were calculated through the use of perfect crystal reference systems. Structural changes with temperature were assessed with a variety of techniques, including the use of bicrystal Patterson functions. Both systems exhibit significant disordering at the grain boundaries at temperatures below bulk melting, a disorder which increases quite continuously with temperature. The NaCl system remains well ordered up to much higher relative temperatures than does the Ar system.





Autor: C. Counterman L.-Q. Chen G. Kalonji

Fuente: https://hal.archives-ouvertes.fr/



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