【摘要】：采用基于嵌入原子方法的分子動力學(xué)方法模擬了具有體心立方晶格結(jié)構(gòu)的Fe基體中包含小尺寸Cu納米粒子的Fe-Cu二元體系在升溫過程中的原子堆積結(jié)構(gòu)變化.進(jìn)行了Cu原子均方位移、Cu原子對分布函數(shù)和原子的徑向密度分布函數(shù)的計(jì)算,并對純Cu原子區(qū)、Fe-Cu界面區(qū)和純Fe基體區(qū)的分區(qū)域原子堆積結(jié)構(gòu)進(jìn)行了分析.結(jié)果表明,Fe基體內(nèi)Cu團(tuán)簇的尺寸及其在Fe基體內(nèi)所能占據(jù)區(qū)域的大小,對不同溫度下的Cu團(tuán)簇內(nèi)原子堆積結(jié)構(gòu)及Fe基體的原子堆積結(jié)構(gòu)具有影響.升溫過程中不同尺寸受基體約束Cu團(tuán)簇對Fe基體結(jié)構(gòu)改變的影響表現(xiàn)出很大差異.對于Fe_(bulk)-Cu_(135)體系,基體的應(yīng)變臨近Fe-Cu界面區(qū),同時(shí)在團(tuán)簇中間的基體區(qū)域出現(xiàn)大量空位缺陷和應(yīng)變集中區(qū);對于Fe_(bulk)-Cu_(141)體系,隨溫度升高,基體中出現(xiàn)的應(yīng)變區(qū)域表現(xiàn)為小尺寸、數(shù)量多向大尺寸、小數(shù)量的變化.
[Abstract]:Molecular dynamics method based on embedded atom method was used to simulate the atomic stacking structure of Fe-Cu binary system with bulk centered cubic lattice (Fe) matrix containing small Cu nanoparticles during the heating process. The mean square shift of Cu atoms, the calculation of the distribution function of Cu atoms and the radial density distribution function of atoms were carried out. The atomic stacking structures in the pure Cu atom region, the Fe-Cu interface region and the pure Fe matrix region were analyzed. The results show that the size of Cu cluster in Fe group and the size of the region it can occupy in Fe group have an effect on the atomic stacking structure of Cu cluster and the atomic packing structure of Fe matrix at different temperatures. In the process of heating, the effect of Cu clusters with different sizes on the Fe matrix structure changes is very different. For Fe_ (bulk)-Cu_ (135) system, the strain of the matrix is near the Fe-Cu interface, and a large number of vacancy defects and strain concentration zones appear in the matrix region in the middle of the cluster. For the Fe_ (bulk)-Cu_ (135) system, the strain region in the matrix exhibits a small size with the increase of temperature. The change of quantity to large size and small quantity.
【作者單位】： 東北大學(xué)材料科學(xué)與工程學(xué)院;東北大學(xué)材料各向異性與織構(gòu)教育部重點(diǎn)實(shí)驗(yàn)室;
【基金】：國家自然科學(xué)基金(批準(zhǔn)號:51171044,51671051) 遼寧省自然科學(xué)基金(批準(zhǔn)號:2015020207) 中央高�；究蒲袠I(yè)務(wù)費(fèi)(批準(zhǔn)號:N140504001)資助的課題~~
【分類號】：O469

【相似文獻(xiàn)】

相關(guān)期刊論文 前1條

1 劉麗華,華中,李海波,宗占國,孫淑靜;Fe-Cu固溶體價(jià)電子結(jié)構(gòu)的研究[J];松遼學(xué)刊(自然科學(xué)版);2000年01期

相關(guān)碩士學(xué)位論文 前1條

1 劉云;新型Fe-Cu催化劑上合成氣直接合成含氧有機(jī)物及納米Fe-Cu催化材料的制備[D];鄭州大學(xué);2003年

，

本文編號：2263470