Molecular-dynamics study of the 伪 鈫?#xa0;纬 phase transition in Fe-C

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• 作者：Binjun Wang ; Emilia Sak-Saracino ; Nina Gunkelmann ; Herbert M. Urbassek
• 关键词：Solid&ndash ; solid phase transitions ; Molecular dynamics simulation ; Martensite ; Fe&ndash ; C alloy ; Martensitic transformation
• 刊名：Computational Materials Science
• 出版年：1 February, 2014
• 年：2014
• 卷：82
• 期：Complete
• 页码：399-404
• 全文大小：2083 K

文摘

Using molecular dynamics simulation, we study the austenitic and the martensitic solid-solid phase transformation in the Fe-C system. Random alloys with C contents up to 1 at% are subjected to a heating/cooling cycle. The martensite and austenite phase transition temperatures can be determined from the hysteresis of the system volume with temperature. The martensite temperature decreases with C content, as in experiment. The influence of the C atom position on the phase transformation and the pathways of the transition are analyzed. The transformed austenite phase shows strong twinning.