123 citations · 1.7k across the 69 of their papers we have counts for
10 papers · 1 filter
Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials
Xin Gui, Xin Zhao, Zuzanna Sobczak +4
A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr-Pt-Bi system. Since Pt-Bi is considered as a n…
A self-contained algorithm for determination of solid-liquid equilibria in an alloy system
Lin Yang, Yang Sun, Zhuo Ye +4
We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with…
Nucleation of stoichiometric compounds from liquid: the role of the kinetic factor
H. Song, Y. Sun, F. Zhang +3
While the role of the free energy barrier during nucleation is a text-book subject the importance of the kinetic factor is frequently underestimated. We obtained both quantities fr…
Whether it is possible to stabilize the 1144-phase pnictides with tri-valence cations?
B. Q. Song, Manh Cuong Nguyen, C. Z. Wang +2
The 1144 iron arsenide (e.g. CaKFe4As4) has recently been discovered and inspired a tide of search for superconductors. Such far, the discovered compounds are confined to iron arse…
Overcoming the time limitation in Molecular Dynamics simulation of crystal nucleation: a persistent-embryo approach
Yang Sun, Huajing Song, Feng Zhang +5
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed…
Phase transitions in MgSiO3 post-perovskite in super-Earth mantles
Koichiro Umemoto, Renata M. Wentzcovitch, Shunqing Wu +3
The highest pressure form of the major Earth-forming mantle silicate is MgSiO3 post-perovskite (PPv). Understanding the fate of PPv at TPa pressures is the first step for understan…