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专业: 金属材料的力学行为

[交流] [交流]氮化硼在CASTEP的弹性常数的整个计算流程

这次格式对了吧，这是我自己模拟的一个。大家给点建议

氮化硼在CASTEP的弹性常数的整个计算流程
1. Optimizing the structure of BN cubic

Select File | Import from the menu bar to display the Import Document dialog. Navigate to the folder Structures/semiconductors/ and select BN.msi. Press Import.

Select Build | Symmetry | Primitive Cell from the menu bar.

Press the CASTEP button  on the toolbar and select Calculation from the dropdown menu or choose Modules | CASTEP | Calculation from the menu bar.

On the Setup tab, set the Task to Geometry Optimization, the Quality to Fine, and the Functional to GGA and PW91.
Press the More... button. On the CASTEP Geometry Optimization dialog, check the Optimize cell checkbox. Close the CASTEP Geometry Optimization dialog.
Select the Electronic tab on the CASTEP Calculation dialog. Press the More... button to display the CASTEP Electronic Options dialog. Change the Derived grid setting from Standard to Fine. Close the CASTEP Electronic Options dialog.
Choose the Job Control tab on the CASTEP Calculation dialog and select the Gateway on which you wish to run the CASTEP job.
Press Run

2. Calculating the elastic constants of BN

Choose the Setup tab on the CASTEP Calculation dialog. Select Elastic Constants from the Task dropdown list. Press the More... button.

Increase the Number of steps for each strain from 4 to 6. Close the CASTEP Elastic Constants dialog and press Run on the CASTEP Calculation dialog. The BN CASTEP GeomOpt/BN.xsd document must be active.

Press the CASTEP button  on the toolbar and select Analysis from the dropdown menu or choose Modules | CASTEP | Analysis from the menu bar.
Select Elastic constants from the list of properties at the top of the CASTEP Analysis dialog. The results file from the Elastic Constants job for BN should be displayed automatically in the Results file selector. Press the Calculate button.

3. Description of the elastic constants file
=====================================    Elastic Stiffness Constants Cij (GPa)    ===================================== 768.96876 142.23838 142.23838    0.00000    0.00000    0.00000 142.23838 768.96876 142.23838    0.00000    0.00000    0.00000 142.23838 142.23838 768.96876    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 443.89917    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 443.89917    0.00000    0.00000    0.00000    0.00000    0.00000    0.00000 443.89917    ========================================    Elastic Compliance Constants Sij (1/GPa)    ======================================== 0.0013801  -0.0002154  -0.0002154 0.0000000 0.0000000 0.0000000  -0.0002154 0.0013801  -0.0002154 0.0000000 0.0000000 0.0000000  -0.0002154  -0.0002154 0.0013801 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0022528 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0022528 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0022528The final part of the file contains the derived properties:
Bulk modulus = 351.14851 +/-  2.244 (GPa) Compressibility =    0.00285 (1/GPa) Axis Young Modulus       Poisson Ratios       (GPa) X    724.56227    Exy=  0.1561 Exz=  0.1561 Y    724.56227    Eyx=  0.1561 Eyz=  0.1561 Z    724.56227    Ezx=  0.1561 Ezy=  0.1561  Lame constants for isotropic material (GPa) Lambda =  -118.8296, Mu = 443.8992

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