嵌入原子模型計算
(湖南大學 應用物理系, 長沙 410082)
摘 要: 應用改進分析型嵌入原子模型， 系統(tǒng)地計算了D03 結(jié)構(gòu)Fe3Al合金的晶格動力學性能， 包括晶格常數(shù)、形成熱、 彈性常數(shù)、 聲子譜、 態(tài)密度、 摩爾定容熱容、 德拜溫度和熱膨脹系數(shù)等， 并將計算結(jié)果與已有實驗數(shù)據(jù)和其他理論計算結(jié)果進行了比較。 計算所得聲子譜相對于其他理論計算結(jié)果而言，與實驗值的符合程度更好； 計算的熱膨脹量在低溫區(qū)與實驗結(jié)果基本一致， 而在高溫區(qū)明顯偏低于實驗結(jié)果。
關(guān)鍵字: 分析型嵌入原子模型； D03 結(jié)構(gòu)Fe3Al合金； 晶格動力學性能
atom method for D03 type Fe3Al alloy
（Department of Applied Physics, Hunan University, Changsha 410082, China）
Abstract:Using the modified analytical embedded atom method (MAEAM), the physical properties of D03 type Fe3Al alloy, including the lattice constant, formation heat, elastic constants, phonon dispersion curves, density of states, molar heat capacity at constant volume, Debye temperature and thermal expansion, were calculated. The calculated results were compared with the experimental data and those obtained by others. The calculated phonon spectra are more reasonable than those obtained by other experimental data. The calculated thermal expansion is in good agreement with the experimental data at low temperature, and lower at high temperature.
Key words: analytical embedded atom method; D03 type Fe3Al alloy; lattice dynamical properties
