Elastic properties of Cr₂AlC thin films probed by nanoindentation and ab initio molecular dynamics

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• 作者：Jochen M. Schneider ; Darwin P. Sigumonrong ; Denis Music ; Claudia Walter ; Jens Emmerlich ; Riza Isk ; ar ; Joachim Mayer
• 关键词：Cr₂AlC ; Elasticity ; Ab initio ; Transmission electron microscopy
• 刊名：Scripta Materialia
• 出版年：2007
• 出版时间：December 2007
• 年：2007
• 卷：57
• 期：12
• 页码：1137-1140
• 全文大小：289 K

文摘

The investigation of the atomistic mechanisms of processes in complex systems constitutes a major challenge to both theory and experiment. While experimental studies offer a wide variety of insights at the macroscopic scale, the atomistic level of detail often remains elusive. On the other hand, molecular simulation approaches may easily achieve microscopic resolution and hence appear particularly suited for detailed mechanistic analyses. However, the computational effort is typically quite considerable and in many cases special simulation strategies are needed to make simulations possible. This review is dedicated to special approaches for tackling the time/length-scale problem inherent to molecular dynamics simulations. Employing these techniques opened a series of new perspectives. The latter are illustrated with the example of recent simulation studies of the atomistic mechanisms involved in complex processes like crystal nucleation, phase transitions and reactions in solution. Along this line, we discuss the reaction mechanisms for He insertion into C₆₀ fullerenes, nucleation events and domain morphogenesis in pressure-induced phase transitions in solids and ion aggregation from solution.