各位大佬，本人在使用lammps模拟混合熔盐体系时对势函数系数有疑问，在有的文献中Born-Mayer-Huggins势的...
The Born–Mayer–Huggins potential which has been found the best suitable potential to study the YBa2Cu3O7δtype high temperature superconductors is revisited in a new framework. A deeper insight in it reveals that the Born–Mayer parameters for different interactions in high temperature ...
我感觉貌似要用非周期性边界条件一定要用kspace_style none 但是要用Born-Mayer-Huggins势函数一定不能用...
关于Born-Mayer-Huggins (BMH)势函数的问题 只看楼主 收藏 回复 Hcg- 初级粉丝 1 1、lammps手册中的形式2、文献中的形式为什么文献中的形式和手册中的不一样啊,如果用2的形式 pair-style怎么写求大佬解答一下登录百度账号 下次自动登录 忘记密码? 扫二维码下载贴吧客户端 下载贴吧APP看高清直播、视频! 贴吧...
在INCAR里面添加LCALCPOL可以得到极化信息，OUTCAR里面也分别给出了离子和电子的贡献，电子贡献还分为不...
Since 1932, most of the scientists considered the coefficients (known as range and softening constants) of Born–Mayer potential as constants need in depth investigation. This has been explored in the form of Born–Mayer–Huggins (BMH) potential for the high temperature superconductors in a new ...
Modeling Oxide Glasses with Born-Mayer-Huggins Potentials: Effect of Composition on Structural Changes. J. Non-Cryst. Solids 1997, 210, 232-242.J.-M. Delaye, V. Louis-Achille et D. Ghaleb : Modeling oxide glasses with Born-Mayer-Huggins potentials : effect of composition on structural ...
Ghaleb, "Modeling Oxide Glasses With Born-Mayer-Huggins Potentials: Effect of Composition on Structural Changes," J. Non-Cryst. Solids, 210 232-242 (1997).Modeling oxide glasses with Born–Mayer–Huggins potentials: Effect of composition on structural changes[J] . J.M Delaye,V Louis-Achille,...
The generalised Huggins-Mayer form of born repulsive potentials for NaCl-type alkali halidesdoi:10.1016/0038-1098(81)90550-0I.M.BoswarvaCROSSREFSolid State Communications
The generalised Huggins-Mayer form of Born repulsive potentials for NaCl-type alkali halides have been re-evaluated using more reliable, recently published thermodynamic data and van der Waals energy coefficients. As with older versions of these potentials excellent agreement between model and ...