Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals

Molecular dynamics simulations are performed to investigate the behaviour of helium atoms in titanium at a temperature of 30OK. The nucleation and growth of helium bubble has been simulated up to 50 helium atoms. The approach to simulate the bubble growth is to add helium atoms one by one to the bubble and let the system evolve. The titanium cohesion is based on the tight binding scheme derived from the embedded atom method, and the helium-titanium interaction is characterized by fitted potential in the form of a Lennard-Jones function. The pressure in small helium bubbles is approximately calculated. The simulation results show that the pressure will decrease with the increasing bubble size, while increase with the increasing helium atoms. An analytic function about the quantitative relationship of the pressure with the bubble size and number of helium atoms is also fitted.     

数学中考中的学科渗透

运用数学是学习数学的目的之一,纵观近几年的中考数学试卷不难发现,考查学生“运用数学的意识”一类题目明显增多,尤其是运用数学知识来解决其它学科的有关问题.数学与其它学科的相互渗透渐渐地成为一个出题     

温度和压强对金属化合物Co_2Zr和Co_2Ti的结构和热力学性质影响的研究

基于平面波赝势密度泛函理论(DFT)和广义梯度近似(GGA)的第一性原理计算了高温高压下金属化合物Co_2Zr和Co_2Ti的结构和热力学性质.Co_2Zr和Co_2Ti均为立方晶体,且结构类型为Cu2Mg结构.通过计算得出的晶格参数跟实验值符合较好.用准谐德拜模型计算了Co_2Zr和Co_2Ti的热力学性质.在0~100 GPa的压强和0~1500 K的温度作用下,两种物质的德拜温度Θ,热容CV,热膨胀系数α随压强和温度的变化而变化.随着压强的增大,德拜温度单调的增加;相同压强下,Co_2Ti的德拜温度始终大于Co_2Zr.热容CV和热膨胀系数α均随温度的增加而增加,增大压强时反而减小,说明减小温度和增大压强对CV以及α有相同的影响.