Analytic calculation of formation enthalpies directly from interatomic potentials for binary and ternary refractory metal systems  

作　　者：DAI Ye, LI JiaHao, CHE XingLai & LIU BaiXin Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China. 

出　　处：《Science China(Technological Sciences)》2010年第7期2015-2019,共5页中国科学（技术科学英文版）

基　　金：support from the National Natural Science Foundation of China (Grant Nos. 50531040 and 50871058);the Ministry of Science and Technology of China (Grant No. 2006CB605201), and the Administration of Tsinghua University

摘　　要：An analytic method is proposed to calculate the formation enthalpy directly from empirical n-body potential and applied to the binary and ternary systems consisting of the refractory metals Mo, Nb, Ta and W. It turns out that the calculated enthalpies are in overall agreement with experimental observations and some other theoretical calculations. Interestingly, it shows that the formation enthalpies of the ternary systems are significantly affected by those of the constituent binary systems.An analytic method is proposed to calculate the formation enthalpy directly from empirical n-body potential and applied to the binary and ternary systems consisting of the refractory metals Mo, Nb, Ta and W. It turns out that the calculated enthalpies are in overall agreement with experimental observations and some other theoretical calculations. Interestingly, it shows that the formation enthalpies of the ternary systems are significantly affected by those of the constituent binary systems.

关 键 词：N-BODY potential REFRACTORY materials TERNARY SYSTEMS THERMODYNAMIC COMPUTATIONS 

分 类 号：TG111[金属学及工艺—物理冶金]