Anisotropic surface segregation in Al-Mg alloys
Anisotropic surface segregation in Al-Mg alloys
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DOI：
10.1016/s0039-6028(96)01154-5
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发表时间：
1997-03-01
期刊：
影响因子：
1.9
通讯作者：
Hyland, RW
中科院分区：
文献类型：
--
作者：
Liu, XY;Ohotnicky, PP;Hyland, RW
用“力匹配”方法建立了一套铝镁合金的嵌入原子法(EAM)势函数。这些势既适用于实验数据，也适用于有限温度下原子力的大规模量子力学数据库。利用这些势函数，用蒙特卡罗模拟方法研究了镁含量为1-10at%的铝合金在不同低指数面上的偏析行为。镁的表面富集量约为80%，偏析行为总体上是各向异性的。基于应变能修正的最近邻断键模型，一组离散的晶格面计算表明，显著降低了表面偏析的各向异性。(C)1997年爱思唯尔科学公司。
A set of embedded-atom method (EAM) potentials for Al-Mg alloys are developed using the ''force matching'' method. The potentials are fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures. Using the potentials, Monte Carlo simulations are performed to study Mg segregation at different low-index surfaces of an Al alloy with 1-10 at% Mg. Surface enrichments of Mg of the order of 80% are found, and the segregation behavior is generally anisotropic. A set of discrete lattice-plane calculations, based on the nearest-neighbor broken-bond model corrected for strain energy, are shown to drastically reduce the anisotropy of surface segregation. (C) 1997 Elsevier Science B.V.