123 citations · 934 across the 35 of their papers we have counts for
15 papers · 1 filter
Emergent Noncollinearity and Near-Degenerate Magnetic Superlattices in AT6X6 Kagome Metals
Weiyi Xia, Wei-Shen Tee, Peter Minch +3
Ferromagnetic AT6X6 Kagome compounds are a popular class of systems in which quantum magnetism with topological features has been observed. These systems allow easy chemical substi…
Alchemical thermodynamic integration for ab initio free-energy calculations in solutions
Liangrui Wei, Feng Zhang, Renata M. Wentzcovitch +2
We develop an alchemical thermodynamic integration scheme that couples ab initio force calculators on the fly during Monte Carlo and molecular dynamics simulations. The implementat…
Unveiling the effect of Ni on the formation and structure of Earth's inner core
Yang Sun, Mikhail I. Mendelev, Feng Zhang +5
Ni is the second most abundant element in the Earth's core. Yet, its effects on the inner core's structure and formation process are usually disregarded because of its electronic a…
Ab-initio Simulations of Coherent Phonon-Induced Pumping of Carriers in Zirconium Pentatelluride
Tao Jiang, Peter P. Orth, Liang Luo +7
Laser-driven coherent phonons can act as modulated strain fields and modify the adiabatic ground state topology of quantum materials. Here we use time-dependent first-principles an…
Ab initio melting temperatures of bcc and hcp iron under the Earth's inner core condition
Yang Sun, Mikhail I. Mendelev, Feng Zhang +5
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodyna…
Structure and motifs of iron oxides from 1 to 3 TPa
Feng Zheng, Yang Sun, Renhai Wang +7
Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases…
Iron-rich Fe-O compounds with closest-packed layers at core pressures
Jin Liu, Yang Sun, Chaojia Lv +7
Oxygen solubility in solid iron is extremely low, even at high pressures and temperatures. Thus far, no Fe-O compounds between Fe and FeO endmembers have been reported experimental…
Predicting Complex Relaxation Processes in Metallic Glass
Yang Sun, Si-Xu Peng, Qun Yang +5
Relaxation processes significantly influence the properties of glass materials. However, understanding their specific origins is difficult, even more challenging is to forecast the…
Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory
Yang Sun, Feng Zhang, Huajing Song +3
We investigated the homogenous nucleation of the stoichiometric B2 and B33 phases in the Ni50Zr50 alloy using the persistent embryo method and the classical nucleation theory. The…
Effects of dopants on the glass forming ability in Al-based metallic alloy
Yang Sun, Feng Zhang, Lin Yang +4
The effect of dopants on the metallic glass forming ability is usually considered based on analysis of changes in the liquid structure or thermodynamics. What is missing in such co…
Effect of Samarium doping on the nucleation of fcc-Aluminum in undercooled liquids
Yang Sun, Feng Zhang, Lin Yang +5
The effect of Sm doping on the fcc-Al nucleation was investigated in Al-Sm liquids with low Sm concentrations (xSm) with molecular dynamics simulations. The nucleation in the moder…
Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable ε-Al60Sm11 Phase during Devitrification of Al-10.2 at.% Sm Glasses
Lin Yang, Feng Zhang, Fan-Qiang Meng +7
A metastable ε-Al60Sm11 phase appears during the initial devitrification of as-quenched Al-10.2 at.% Sm glasses. The ε phase is nonstoichiometric in nature since Al occupation is o…
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…
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…
Unconventional phase selection in high-driven systems: A complex metastable structure prevails over simple stable phases
Zhuo Ye, Feng Zhang, Yang Sun +9
Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei…