欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
分子动力学（MD）模拟常采用径向分布函数（RDF）、Honeycutt-Anderson（HA）键型指数法、原子团类型指数法（CTIM）表征物相的微观结构．本文依据CTIM理论，对CTIM进一步发展，使CTIM不仅能够表征bcc＼fcc＼hcp＼非晶体，也能表征其它晶系的晶体结构．本文采用CTIM完成Zn．Mg合金标准晶体的结构表征和Zn-Mg扩散体系物相分布的分析．结果表明：合金组元的CTIM指数不仅反映了Mg21Zn25、MgZn2、Mg2Zn11晶体结构的差异，也说明了Mg4Zn7、MgZn2晶体结构十分相近．Zn—Mg扩散体系两步法模拟后，体系两端交替分布着hcp与fcc结构：体系中部形成大量的非晶体：Zn原子端交替分布着hcp与fcc结构的界面区域主要是Znl2-C类原子．
英文摘要：
Molecular dynamics （MD） simulations usually analyze the structure of a phase by radial distribution function （RDF）, the Honeycutt-Anderson （HA） bond pair analysis, and the cluster-type index method （CTIM）. In this paper, we improve CTIM to allow the characterization of more kinds of crystal structure besides bcc／fcc／hcp／non-crystal based on the theory of CTIM. The crystal structures of Zn-Mg alloys have been characterized and the phase distribution of the Zn-Mg diffusion system has been analyzed by CTIM. The results show that the CTIM integers can reveal differences between the Mg21Zn2~, MgZn2, and Mg2Znll structures, and similarities between the Mg,Zn7 and MgZn2 structures. Using a two-step simulation on the Zn-Mg diffusion system, fcc and hcp crystals occur at both extremes of the system and there are many non-crystal phases in the middle of the system. In addition, our results show that the interface structure of fcc and hcp crystals on the Zn side is mainly Zn12-C.
同期刊论文项目
同项目期刊论文
Local structure of calcium silicate melts - from classical molecular dynamics simulation and a newly
Evolutions of lamellar structure during melting and solidification of Fe-9577 nanoparticle from mole
Local structure of calcium silicate melts from classical molecular dynamics simulation and a newly c
Molecular Dynamics Simulation of Induced Solidification Process of Pure Liquid Fe by Al2O3 Nanoparti
Solidification of liquid Fe with embedded homogeneous solid Fe nanoparticles from molecular dynamics
Structural evolution of five-fold twins during the solidification of Fe5601 nanoparticle: a molecula
Size dependence and phase transition during melting of fcc-Fe nanoparticles: a molecular dynamics si
Evolutions of lamellar structure during melting and solidification of Fe9577 nanoparticle from molec
Arrhenius relationship and two-step scheme in AF hyperdynamics simulation of diffusion of Mg/Zn inte
Polarization state of Brillouin spectroscopy and the photo-elastic constants of Cubic MgO single cry
期刊信息
位置：