A molecular dynamics study on melting point and specific heat of Ni_3Al alloy  

作　　者：YANG Hong,Lü YongJun,CHEN Min & GUO ZengYuan Department of Engineering Mechanics,Tsinghua University,Beijing 100084,China 

出　　处：《Science China(Physics,Mechanics & Astronomy)》2007年第4期407-413,共7页中国科学：物理学、力学、天文学（英文版）

基　　金：the National Natural Science Foundation of China (Grant No. 50395101)

摘　　要：Using the Embedding Atom Method(EAM)for highly undercooled Ni3Al alloy,the melting point and the specific heat were studied by a molecular dynamics simula-tion.The simulation of melting point was carried out by means of the sandwich method and the NVE ensemble method,and the results show a good agreement,whereas are larger than the experimental value of 1663 K.This difference is attrib-uted to the influence of surface melting on experimental results,which causes the smaller measurements compared with the thermodynamic melting point.The simulated specific heat of Ni3Al alloy weakly and linearly increases with the in-crease of undercooling in the temperature range from 800 K to 2000 K.Using the Embedding Atom Method(EAM)for highly undercooled Ni3Al alloy,the melting point and the specific heat were studied by a molecular dynamics simula-tion.The simulation of melting point was carried out by means of the sandwich method and the NVE ensemble method,and the results show a good agreement,whereas are larger than the experimental value of 1663 K.This difference is attrib-uted to the influence of surface melting on experimental results,which causes the smaller measurements compared with the thermodynamic melting point.The simulated specific heat of Ni3Al alloy weakly and linearly increases with the in-crease of undercooling in the temperature range from 800 K to 2000 K.

关 键 词：NI3AL alloy UNDERCOOLED MELTING point specific heat 

分 类 号：O414.13[理学—理论物理]