Zobrazeno 1 - 10
of 790
pro vyhledávání: '"Song Haifeng"'
Developing a comprehensive magnetic theory for correlated itinerant magnets poses challenges due to the difficulty in reconciling both local moments and itinerant electrons. In this work, we investigate the microscopic process of magnetic phase trans
Externí odkaz:
http://arxiv.org/abs/2407.04957
Publikováno v:
Physical Review B (2024)
This paper is concerned with $\textit{ab initio}$ crystal structure relaxation under a fixed unit cell volume, which is a step in calculating the static equations of state and forms the basis of thermodynamic property calculations for materials. The
Externí odkaz:
http://arxiv.org/abs/2405.02934
The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate the GSFE
Externí odkaz:
http://arxiv.org/abs/2312.02459
Autor:
Chen, Xin, Ouyang, Yucheng, Chen, Zhenchuan, Lin, Rongfen, Gao, Xingyu, Wang, Lifang, Li, Fang, Liu, Yin, Shang, Honghui, Song, Haifeng
Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with machine learn
Externí odkaz:
http://arxiv.org/abs/2310.08439
The transport properties of matter have been widely investigated. In particular, shear viscosity over a wide parameter space is crucial for various applications, such as designing inertial confinement fusion (ICF) targets and determining the Rayleigh
Externí odkaz:
http://arxiv.org/abs/2305.16551
Publikováno v:
Physical Review B (2022)
Force-based algorithms for $\mathit{\text{ab initio}}$ atomic structure relaxation, such as conjugate gradient methods, usually get stuck in the line minimization processes along search directions, where expensive $\mathit{\text{ab initio}}$ calculat
Externí odkaz:
http://arxiv.org/abs/2206.02091
Publikováno v:
In Applied Surface Science 1 November 2024 672
Publikováno v:
In Computer Physics Communications November 2024 304
Publikováno v:
In Journal of Nuclear Materials January 2025 603
Publikováno v:
J. Appl. Phys. 131, 195901 (2022)
Based on ab initio molecular dynamics simulations, we determined the melting curve of magnesium (Mg) up to ~460 GPa using the solid-liquid coexistence method. Between ~30 and 100 GPa, our melting curve is noticeably lower than those from static exper
Externí odkaz:
http://arxiv.org/abs/2202.05654