摘要翻译:
用分子动力学计算机模拟方法研究了Al50Ni50}的熔化和结晶过程,采用嵌入原子型势模型模拟粒子间的相互作用。模拟板状几何结构中的系统,其中在细长的模拟盒中间的AlNi的B2相被两个平面界面与液相分开,从而考虑(100)晶体取向。通过确定界面速度对温度的依赖关系,提供了熔化温度的准确估计。动力学生长系数K=0.0025m/s/K。这个值比最近对单组分金属的模拟研究中发现的值小了大约两个数量级。经典的Wilson-Frenkel模型不能定量地描述晶体生长动力学。我们认为这是由于忽略了液晶界面中的扩散过程。
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英文标题:
《Molecular Dynamics Computer Simulation of Crystal Growth and Melting in
Al50Ni50》
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作者:
Ali Kerrache (University of Mainz), Juergen Horbach (German Aerospace
Center, Koeln), and Kurt Binder (University of Mainz)
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最新提交年份:
2008
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分类信息:
一级分类:Physics 物理学
二级分类:Materials Science 材料科学
分类描述:Techniques, synthesis, characterization, structure. Structural phase transitions, mechanical properties, phonons. Defects, adsorbates, interfaces
技术,合成,表征,结构。结构相变,力学性质,声子。缺陷,吸附质,界面
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一级分类:Physics 物理学
二级分类:Statistical Mechanics 统计力学
分类描述:Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变,热力学,场论,非平衡现象,重整化群和标度,可积模型,湍流
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英文摘要:
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are simulated where the B2 phase of AlNi in the middle of an elongated simulation box is separated by two planar interfaces from the liquid phase, thereby considering the (100) crystal orientation. By determining the temperature dependence of the interface velocity, an accurate estimate of the melting temperature is provided. The value k=0.0025 m/s/K for the kinetic growth coefficient is found. This value is about two orders of magnitude smaller than that found in recent simulation studies of one-component metals. The classical Wilson-Frenkel model is not able to describe the crystal growth kinetics on a quantitative level. We argue that this is due to the neglect of diffusion processes in the liquid-crystal interface.
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PDF链接:
https://arxiv.org/pdf/802.2529