以团簇加连接原子模型解析Cr-C共晶成分
发布时间：2018-07-31 13:01
【摘要】：Cr-C体系材料是重要硬质防护涂层的代表,具有共晶特征.我们的前期工作指出,共晶合金满足双团簇近程序结构模型,由两种稳定液体亚单元构成,各自满足理想非晶团簇成分式,这里的第一近邻团簇来自相关共晶相.显然共晶成分解析的关键在于获得团簇,而相结构中往往存在多种团簇,进入到非晶/共晶团簇成分式的主团簇定义是关键环节.本文通过应用Friedel振荡理论及原子密堆,以团簇分布的球周期性及孤立度为判据,以Cr-C共晶相为例,进一步细化了共晶相中的主团簇选择流程,再搭配以2,4或6个连接原子,获得了描述共晶成分Cr_(86)C_(14)和Cr_(67.4)C_(32.6)的双团簇成分式:[Cr-Cr_(14)+C-Cr_9]Cr C_3和[C-Cr_9+C-Cr_8]C_6,其中四种团簇分别来自共晶相Cr,Cr_(23)C_6,Cr_7C_3和Cr_3C_2.该工作进一步证实了团簇加连接原子模型在共晶点解析中的普适性,并从理论上支持了相关的材料设计.
[Abstract]:The Cr-C system material is the representative of the important hard protective coating, and has eutectic characteristics. Our previous work shows that the eutectic alloy satisfies the dual cluster near program structure model and consists of two stable liquid subunits, each of which satisfies the ideal amorphous cluster composition formula. The first nearest neighbor cluster comes from the related eutectic phase. It is obvious that the key to the analysis of eutectic composition is to obtain clusters, and there are often many clusters in the phase structure, so the definition of main clusters in the form of amorphous / eutectic clusters is a key step. In this paper, by using the Friedel oscillation theory and atomic dense stack, taking the spherical periodicity and isolation of cluster distribution as criteria, taking Cr-C eutectic phase as an example, the selection process of main cluster in eutectic phase is further refined, and the main cluster selection process in eutectic phase is further refined. The double cluster composition formulas describing eutectic compositions Cr86 C14 and Cr67.4 C32.6 have been obtained: [Cr-Cr14 C-Cr_9] CrC3 and [C-Cr_9 C-Cr_8] C6, four of which come from eutectic CrCr23 C6Cr7C3 and Cr3C2 respectively. This work further confirms the universality of the cluster plus join atom model in the analysis of eutectic points, and supports the related material design theoretically.
【作者单位】： 大连理工大学三束材料改性教育部重点实验室;大连纳晶科技有限公司;
【基金】：国家重点研发计划(批准号:2016YFB0101206)资助的课题~~
【分类号】：O611
，
本文编号：2155658
[Abstract]:The Cr-C system material is the representative of the important hard protective coating, and has eutectic characteristics. Our previous work shows that the eutectic alloy satisfies the dual cluster near program structure model and consists of two stable liquid subunits, each of which satisfies the ideal amorphous cluster composition formula. The first nearest neighbor cluster comes from the related eutectic phase. It is obvious that the key to the analysis of eutectic composition is to obtain clusters, and there are often many clusters in the phase structure, so the definition of main clusters in the form of amorphous / eutectic clusters is a key step. In this paper, by using the Friedel oscillation theory and atomic dense stack, taking the spherical periodicity and isolation of cluster distribution as criteria, taking Cr-C eutectic phase as an example, the selection process of main cluster in eutectic phase is further refined, and the main cluster selection process in eutectic phase is further refined. The double cluster composition formulas describing eutectic compositions Cr86 C14 and Cr67.4 C32.6 have been obtained: [Cr-Cr14 C-Cr_9] CrC3 and [C-Cr_9 C-Cr_8] C6, four of which come from eutectic CrCr23 C6Cr7C3 and Cr3C2 respectively. This work further confirms the universality of the cluster plus join atom model in the analysis of eutectic points, and supports the related material design theoretically.
【作者单位】： 大连理工大学三束材料改性教育部重点实验室;大连纳晶科技有限公司;
【基金】：国家重点研发计划(批准号:2016YFB0101206)资助的课题~~
【分类号】：O611
，
本文编号：2155658
本文链接：https://www.wllwen.com/kejilunwen/huaxue/2155658.html
教材专著
