1. Yang Chen (1), Xushan Zhao (1), Yuqin Liu (2), Maoyou Chu (1), Jianyun Shen (1) First-principles Calculation of Zr-alloys based on e-Infrastructure (1)General Research Institute for Nonferrous Metals (2)China University of Geosciences Beijing

2. Introduction of GRINM 1.the largest R&D institution in the field of nonferrous metals industry in China 2. more than 5,000 projects have been carried out in GRINM Since establishment 3.research areas microelectronic 、 photoelectronic materials 、 rare and precious metals, rare earth materials, energy technology and materials

3. Our group 1. Thermodynamics of phase diagram, diffusion and interfacial reaction, computational simulation of materials. 2. Mainly on the Titanium and Zirconium Alloys. Research fields: Research condition for compution: 1. 100 CPUs can be used 2. Soft-package: VASP, Wien2k

4. 1. Background 2. The Soft package 3. Arrange the application on grid euchina 4. Test of Our application on grid 5. Conclusions Outline

5. 1. Background Current: 9000 MW 2020 ： 86000 MW Nuclear Power Stations being and to be Constructed

6. Zr-alloys : Safety Wall of Nuclear Station Characteristics: Low neutron absorption cross section High strength Good ductility Low corrosion rate Main Purposes: Nuclear reactor fuel cladding

7. Shortage of domestic Zr-alloy 1. Most nuclear reactors constructed by ANP(French),Western house(USA) 2. The fuel cladding should be replace every 18 months 3. Demand: 1000 t/Year Current situation: Domestic Zr-alloy can’t satisfy the high quality requirement in Nuclear reactor

8. Properties Design new Zr alloys Structure XRD,TEM investigation Predict Design new zirconium alloys

9. First-principles methodology First-princples methodlogy in material design: Based on structure of the Material, We can : 1.Calculate the structure and electronic properties 2.Obtain the thermodynamic properties 3.Simulate the material transformation and Failure in service ………

10. Part 1: Thermodynamic properties

11. Quasiharmonic approach 0-K total energy Lattice vibration contirbution Thermal excitation of electrons contribution

12. First-principles calculation flowchart VASP: 0K total energy ATAT : supercell method VASP: Calculate interatomic force and electronic DOS ATAT: Calculate force constants tensor, phonon frequency, phonon DOS ATAT : F ph (V,T) ATAT : F el (V,T)

13. BCC_Cr

14. Part 2.First-principles elastic constants

15. (6  n) (6  6) (6  n) Solved by SVD (single value decomposition) or by direct average from n sets of S vs. T relations S: our settings, T: from first-principles

16. Cij matrices for α- & γ-ZrO 2 Cubic  -ZrO 2 (3 independent c ij ) Monoclinic α-ZrO 2 (13 independent c ij )

17. (GPa)α-ZrO 2 γ-ZrO 2 C 11 359.42549.47 C 22 394.98 C 33 276.64 C 44 58.9465.27 C 55 102.12 C 66 92.04 C 12 149.64116.43 C 13 62.6 C 15 -1.24 C 23 123.05 C 25 -32.16 C 35 -18.38 C 46 12.84 cij for α- & γ-ZrO2

18. 2. The soft package  A package for performing ab-initio quantum-mechanical molecular dynamics (MD).

19. Installation of VASP Minimum requirements 1.FORTRAN 90 Compiler(Intel Fortran, PGI Fortran) 2.Math library (Intel MKL, -Atlas…..) 3.MPI Library for parallel work(MPICH,OPENMPI…….)

20. How VASP runs? MPI Version of VASP: It generates several MPI processes on each core and parallel execution between nodes, is performed using MPI communication between processes. Generate several mpi processers WN 1 WN 2 WN 3 WN 4 WN 5 WN 6 WN 7 …………….. Submit job to the WN

21. Important hardware parameter CPU the cpu throughput is very important Memory vasp requires 1G-2G/cpu the computational speed of vasp mainly depends on the memory Hard-disk non critical

22. Demand of Hardware One Single job: 20~30*CPU with 2GB Memory Cost: 2-7 days depend on the accuracy required One calculation always >10 jobs Some remarks: 1. Clusters are suitable for parallel applications (100~200 CPUs ) 2. When Big system and high accuracy is required! More CPUs needed

23. 3.Arrange the application on grid euchina EUChinaGRID partners Beihang University, Beijing (China) Beihang University, Beijing CNIC (China) CNIC IHEP, Beijing (China) IHEP, Beijing Peking University, Beijing (China) Peking University, Beijing GRnet (Greece) GRnet Consortium GARR (Italy) Consortium GARR Department of Biology, Università di Roma3 (Italy) Department of Biology, Università di Roma3 INFN (Italy) INFN Jagiellonian University in Krakow (Poland) Jagiellonian University in Krakow CERN (Switzerland) CERN

24. We arranged our application on UI(lcg003) provided by IHEP  Install Fortran compiler for linux  Compile Math Kernel Library  Install VASP program

25. 4.Test Our Application on Grid

26. Input and Output files input files output files

27. Extra required files: jdl, wrapper and hook The JDL:  A fully extensible language  Support a certain set of attributes  Schedule and submit our job

28. Test operation results List available resources

29. Submit our test job

30. See job status

31. Retrieve job output

32. 5. Conclusion

33. 1. our application runs sucessfully on the euchina grid 2. more than 200 CPU*2G memory we can use Tips: 1. the efficiency is low when use >10 CPUs (MPI communication efficiency)

34. Special thanks to: Prof. SiJin Qian (PKU) 马兰馨老师 Dr. Fargetta Marco (INFN) 许冬老师 Dr. Fabrizio Pistagna (INFN) 伍文静老师 Dr. Andre Cortelleses (INFN) 朱威老师 Thanks to: EPIKH Project Institute of High Energy Physics