(湖南大學(xué) 應(yīng)用物理系， 長沙 410082)
摘 要: 用 quantum Sutton-Chen 多體勢對液態(tài)金屬Ag6Cu4凝固過程進(jìn)行了分子動力學(xué)模擬研究。 在冷卻速率為2×1012~2×1014K/s范圍內(nèi)， Ag6Cu4總是形成非晶態(tài)結(jié)構(gòu)，在非晶態(tài)合金的形成和穩(wěn)定性中起關(guān)鍵作用的是原子的二十面體結(jié)構(gòu)。 采用鍵對及原子多面體類型指數(shù)法對凝固過程中微觀結(jié)構(gòu)組態(tài)變化的分析， 有助于對液態(tài)金屬的凝固過程、非晶態(tài)結(jié)構(gòu)特征的深入理解。
關(guān)鍵字: 凝固過程；非晶態(tài)微觀結(jié)構(gòu)模型； 分子動力學(xué)； 計(jì)算機(jī)模擬
（Department of Physics, Hunan University,
Changsha 410082, China）
Abstract:A molecular dynamics (MD) simulation study on the solidification processes of liquid metal Ag6Cu4 was performed by using quantum Sutton-Chen many-body potential. It is demonstrated that in the range of cooling rate of 2×1012-2×1014K/s, the Ag6Cu4 always forms amorphous state, and the icosahedral structures play a critical role in the formation and stability of amorphous alloys. In addition, the bond-type index and polyhedron cluster-type index methods were used to analyze the transformation of microstructures, thus the solidification processes and the configuration characteristic of amorphous metals can be understood deeply.
Key words: solidification processes; model of amorphous microstructure; molecular dynamics; computer simulation
