(1. 中南大學(xué)材料科學(xué)與工程學(xué)院，長沙 410083；
2. 中南大學(xué)有色金屬材料科學(xué)與工程教育部重點實驗室，長沙 410083；
3. 中南大學(xué)有色金屬先進(jìn)結(jié)構(gòu)材料與制備協(xié)同創(chuàng)新中心，長沙 410083)
摘 要: 通過刪除晶界處不合理原子，修正可計算任意晶界能量的球形雙晶模型，并將修正模型應(yīng)用于計算金屬Al中3類典型晶界的晶界能，分析模型的合理性和晶界能的晶界空間取向參數(shù)相關(guān)性。á011？對稱傾斜晶界的計算結(jié)果表明：修正模型所構(gòu)造的晶界結(jié)構(gòu)更加穩(wěn)定，所得晶界能與塊狀模型結(jié)果吻合更好。á001？扭轉(zhuǎn)晶界和á011？非對稱傾斜晶界的結(jié)果分別表明：取向差軸固定時，晶界能整體上隨取向差角和晶界面傾斜角的增大而升高。綜合上述3類晶界結(jié)果可知，晶界能與重位因子間不存在特定的相關(guān)性，不能基于重位因子預(yù)測晶界能的相對大小。
關(guān)鍵字: 晶界；晶界能；數(shù)值模擬；分子動力學(xué)；重位點陣
（1. School of Materials Science and Engineering, Central South University, Changsha 410083, China;
2. Key Laboratory of Nonferrous Metal Materials Science and Engineering,
Ministry of Education, Central South University, Changsha 410083, China;
3. Collaborative Innovation Center of Advanced Nonferrous Structural Materials and Manufacturing,
Central South University, Changsha 410083, China）
Abstract:The sphere bicrystal model for calculating the energy of an arbitrary grain boundary (GB) was corrected by deleting unreasonable atoms located at the boundary. This model was then applied to calculate the energies of three categories of GBs in Al to validate the modification, and used to investigate the dependencies of GB energy on GB parameters. The results for the á011？ symmetrical tilt grain boundaries show that, compared to the original model, the modified model can obtain a more stable GB structure and a lower energy, which agrees better with that obtained by the block bicrystal model. The calculations for the á001？ twist GBs and á011？ asymmetric tilt GBs reveal a positive dependency of GB energy on misorientation angle and boundary inclination angle, respectively. The analysis results for these three types of GBs indicate that there is no specific relation between GB energy and coincidence factor. It is thus impossible to predict the relative GB energy values based solely on the coincidence factor.
Key words: grain boundary; grain boundary energy; numerical simulation; molecular dynamics; coincidence site lattice
