Haifeng Song1*, Xingyu Gao1, Xin Chen1, JiaWei Xian2, Xiaoyu Chong2, Fuyang Tian3, Yi Wang4
1 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
2 Kunming University of Science and Technology, Kuming, 650093, China
3University of Science and Technology Beijing, Beijing, 100083, China
4Northwestern Polytechnical University,Xian, 710072, China 

EXTENDED ABSTRACT: Extreme conditions such as high temperature and high pressure exist in basic science (high pressure physics, geophysics, materials science, etc.) and national engineering (weapons and equipment, fusion physics, etc.) research. Under these conditions, accurate prediction of material extreme physical properties is very important for equipment development and component design. In order to improve the prediction ability, our team has carried out research on the extreme physical property integrated computing platform ProMe and its application. The current progress is as follows:.
In terms of structural modeling, symmetry sampling and machine learning are developed for searching ordered structure of crystal, The program ABC for chemical ordered structure is developed. The similarity function is proposed to describe the similar atomic environment of the equivalent atoms of disordered alloys, and the generalized similarity function is extended to describe the long range disorder and short range efficiency uniformly. The program SAE for modeling chemical disorder structure is developed. In terms of free energy calculation, an improved mean-field potential method is proposed, and a high temperature free energy calculation program MFP2 is developed by introducing crystal structure parameters, low temperature quantum effect, high temperature anharmonic effect and liquid phase self-consistent model. A high pressure thermoelastic calculation method combining mean-field potential and quasi-static approximation is developed, and a high temperature elastic constant calculation program HTEM is developed. In terms of phase diagram calculation, the analytical model of temperature and pressure phase diagram is derived, the multi-component and multi-phase thermodynamic modeling method coupled with first principles calculation, molecular dynamics and CALPHAD method is developed, and the automatic phase diagram modeling and optimization software Auto-CALPHAD is developed. Finally, the software mentioned above is integrated to construct the extreme physical properties integrated computing platform ProMe, which is applied to metals, alloys, compounds and other materials, and the calculation of their components-structure-physical properties is carried out. 

Keywords: Materials integrated computing; High temperature and high pressure conditions; Component-structure-physical properties;