【作者】 陈星秋； 严新林； 丁学勇； 薛向欣；

【Author】 Chen Xingqiu~*,Yan Xinlin, Ding Xueyong, Xue Xiangxin(School of Materials and Metallurgy, Northeastern University, Shenyang 110004, China)

【机构】 东北大学材料与冶金学院；

【摘要】 讨论基于量子理论的密度泛涵基的原子模型在计算化合物生成焓方面的成功应用,并用此方法分析和计算了七个Mn基Laves相金属简化合物RMn₂（R=Sc,Y,Lu,Ti,Zr,Hf,Nb）的标准热力学生成焓。同时。也简单地述评了传统的实验方法和计算模型的发展历史和现状,指出其主要不足。通过与可靠实验数据的对比,突现这一新方法的可靠性和准确性。更多还原

【Abstract】 Within the framework of quantum mechanic density functional based atomic models, successful applications to enthalpies of formation for intermetallic compounds were demonstrated, as well as the standard enthalpies of formation for seven Laves phase compounds RMn₂ （R=Sc, Y, Lu, Ti, Zr, Hf, Nb） were calculated. The paper further presents a review of the current used traditional experimental methods and theoretical models, and discussed the main disadvantages of them. Comparisons of calculated and reliable experimental （e.g. calorimetry technique） enthalpies of formation are provided for compound. The reliability and accuracy of enthalpies of formation calculated by density functional based atomic models are stressed. The new method is considered to be a mainstream for modeling enthalpies of formation soon.更多还原