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：
通过分子动力学模拟,采用较先进的键型指数法HA及原子团类型指数法CTIM-2,对Fe连续升温、降温过程中微观结构进行模拟研究。结果表明：连续升温过程,Fe的微观结构变化是bcc→fcc／hcp→bcc→液体;连续降温过程,Fe的微观结构变化是液体→fcc／hcp。Fe凝固结束没有形成大量的高温bcc晶体,原因是在高温液态中bcc结构原子稳定性较差,fcc和hcp结构原子更易稳定存在。此外,温度变化速率过快,可诱导晶体生长过程中发生层错,促使Fe在升温、降温过程出现fcc和hcp晶体的交替分层分布,这与fcc和hcp晶体的原子能量相近、晶体的致密度相同、原子空间堆垛方式局部相同有关。
英文摘要：
The microstructure of Fe during continuous heating and cooling process was analyzed by the Honeyeutt-Anderson （HA） bond pair analysis technique and the cluster type index method （CTIM-2） in molecular dynamics （MD） simulation. During the heating process, the structure variation of Fe was as this： bcc→ fcc／hcp →bcc→liquid. However, the changing of liquid phase→fcc ／hcp occurred during the process of cooling down. After solidification, no many bcc crystals formed because the stability of bec structure was poor at high temperature. In contrast, the fce and hcp structure were more stable than bcc structure. Moreover, the large temperature changing rate could lead to stacking fault in the process of crystal growth, and fcc and hcp crystals were distributed by turns, which mainly related to the similarity of their atomic energy, the crystal density and atomic space spacing pattern.
同期刊论文项目
同项目期刊论文
The Raman coupling coeffiecients of calcium and sodium silicate melts in high-frequency region － SiO
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
First-principle calculations of the adsorption, dissociation and diffusion of hydrogen on the mg(000
期刊信息
位置：