Songge Yang
Ab initio Simulations on the Pure Cr Lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr Binary Systems
Abstract: CALPHAD-2021.docx
Poster: CALPHAD-2021.pdf
Video: CALPHAD_2021.mp4

Main category: Ab-initio (first principles) Predictions

Lou weixin
Interphase Boundary Segregation into an Ordered Core-Shell Structure with a Shell Containing Two Unit Cells
Abstract: abstract.docx
Poster: poster.pdf
Video: poster video.mp4

Main category: Ab-initio (first principles) Predictions

Kyohei Horikawa
Finite temperature first principles calculation
Abstract: Abstract_CALPHAD_2021_Kyohei_Horikawa_r1.docx
Poster: poster.pdf
Video: 8.m4v

Main category: Ab-initio (first principles) Predictions

Xiangyang Wan
First-principles study of phase transformations in Cu–Cr alloys
Abstract: Abstract_CALPHAD_2020_Wan_Xiangyang.docx
Poster:
Video:

Main category: Ab-initio (first principles) Predictions

Daniil Poletaev
Development of an approach to the construction of phase diagrams of materials with metallic and covalent bond types within the CALPHAD on the basis of experimental data and results of atomistic modeling using the example of the Ti-Si-H system
Abstract: Abstract_CALPHAD_2021_Poletaev_Daniil.docx
Poster: poster_Poletaev.pdf
Video: poster_video_Poletaev.pdf.mp4

Main category: Ab-initio (first principles) Predictions

Fredrik Haglöf
Calculation of finite temperature thermodynamic properties for metastable magnetic allotropes
Abstract: Abstract_CALPHAD_2021_Haglöf_Fredrik.docx
Poster: Poster_CALPHAD_2021_Haglöf_Fredrik.pdf
Video: Poster_Video_CALPHAD_2021_Haglöf_Fredrik.mp4

Main category: Ab-initio (first principles) Predictions

Yifan Zhang
First-principles Molecular Dynamics Study of Molten Salt
Abstract: Abstract_CALPHAD_2021_Zhang_Yifan.docx
Poster: Poster_CALPHAD_2021_Zhang_Yifan.pdf
Video: Video_CALPHAD_2021_Zhang_Yifan.mp4

Main category: Ab-initio (first principles) Predictions