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金属学报  2014, Vol. 50 Issue (9): 1123-1127    DOI: 10.11900/0412.1961.2014.00191
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双相不锈钢中沉淀相平衡形貌及界面结构的原子尺度计算
戴付志, 张文征
清华大学材料学院先进材料教育部重点实验室, 北京 100084
AN INVESTIGATION ON THE EQUILIBRIUM MOR- PHOLOGY AND INTERFACIAL STRUCTURES OF PRICIPITATES IN DUPLEX STAINLESS STEEL BY ATOMISTIC SIMULATION
DAI Fuzhi, ZHANG Wenzheng
Key Laboratory of Advanced Materials (MOE), School of Materials Science and Engineering, Tsinghua University, Beijing 100084
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摘要 根据实验测量的位向关系, 利用原子尺度计算研究了双相不锈钢中杆状奥氏体沉淀相的平衡截面形貌. 计算结果显示: 沉淀相的平衡形貌含有2个主要择优刻面, 且面积近似相等. 因此, 沉淀相计算截面形貌近似为菱形, 与实验观察形貌基本吻合. 通过对计算结果的分析, 给出了主要择优刻面上的具体位错结构, 也与实验测量结果基本吻合.
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戴付志
张文征
关键词 形貌界面能界面结构原子模拟双相不锈钢    
Abstract:Assorted morphologies of precipitates in fcc/bcc transformation systems have been reported, which often exhibit irrational characteristic. Various models have been developed to explain the habit plane (or the broad facet), but the overall morphologies of the precipitates are seldom explained quantitatively. In this work, the equilibrium cross-section of rod-shape austenite precipitates in duplex stainless steel is determined by atomistic simulation. The input orientation relationship (OR) between fcc and bcc phase is determined according to the O-line criterion (one of the interfaces contains a single set of dislocations), with the condition that the invariant line lies in close-packed plane pair of and the Burgers vector of O-lines is . The obtained OR is close to the K-S OR , , with the deviation of 1.27° from the parallelism in both planes and directions. Interfacial energy of interfaces in various orientations in the zone axis of the invariant line has been calculated. To ensure the reliability of the calculated values, an initial atomic configuration free of interstitial and vacancy is constructed for each interface. The energies of the O-line interface, the interface normal to either or Δg(020) are found to have similar values, each at a local minimum. Based on the calculated interfacial energies, the equilibrium cross-section morphology is determined by the Wulff construction. The result shows that the morphology exhibits a near rhombus cross-section, which agrees consistently with experiments. One of the major facets is the O-line interface, normal to , in agreement with the observation. The other facet is normal to Δg(020) in the calculated result, while it is normal to in experimental results, with about 10o difference between them. The discrepancy between calculated and observed results is probably because the experiments have not reached the equilibrium state. The dislocation structures in these three interfaces are identified from the atomic simulation results by a newly developed method based on the singular value decomposition of the Nye tensor. It confirms that the O-line interface contains a single set of [011]f/2 dislocations with spacing of 1.5 nm. The interface normal to either or Δg(020) contains two sets of dislocations. The dislocation structure in the facet normal to is in good agreement with experimental observation of the non-O-line facet, including the local decomposition of dislocation core to stacking faults.
Key wordsmorphology    interfacial energy    interfacial structure    atomistic simulation    duplex stainless steel
     出版日期: 2014-09-25
ZTFLH:  TG113.12  
  O77  
基金资助:* 国家自然科学基金资助项目51171088
作者简介: 戴付志, 男, 1987年生, 博士生
引用本文:   
戴付志, 张文征. 双相不锈钢中沉淀相平衡形貌及界面结构的原子尺度计算[J]. 金属学报, 2014, 50(9): 1123-1127.
DAI Fuzhi, ZHANG Wenzheng. AN INVESTIGATION ON THE EQUILIBRIUM MOR- PHOLOGY AND INTERFACIAL STRUCTURES OF PRICIPITATES IN DUPLEX STAINLESS STEEL BY ATOMISTIC SIMULATION. Acta Metall, 2014, 50(9): 1123-1127.
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http://www.ams.org.cn/CN/10.11900/0412.1961.2014.00191      或      http://www.ams.org.cn/CN/Y2014/V50/I9/1123
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