HCP-Diffusion通过将目前主流的diffusion训练算法框架模块化,实现了框架的通用性。 参考文献: [1]HCP-Diffusion 代码工具:https://github.com/7eu7d7/HCP-Diffusion [2]HCP-Diffusion 图形界面:https://github.com/7eu7d7/HCP-Diffusion-webui
To interpret anomalous self-diffusion in α-Zr, we propose the existence of two kinds of monovacancy mechanisms. The less important one operates via free monovacancies. The other operates via monovacancies associated to interstitially dissolved iron atoms. This mechanism enhances the diffusion ...
self-diffusiontitaniumvacancies (crystal)zirconium/ ab-initio assessmenthcp transition metal self-diffusionelectronic structure techniquesElectronic structure techniques, as embodied in the SIESTA code, are presently used for assessing self-diffusion in the hcp transition metals Zr and Ti. Several issues ...
The self-diffusion mechanism of nearest-neighbor (NN,out of the basal plane),next-nearest-neighbor(NNN,in the basal plan) and third-nearest-neighbor(TNN,out of the basal plane) atom of vacancy in six HCP metals Re,Ru,Zr,Y,Co and Sc(c/a8/3~(1/2)) have been investigated by using ...
The role of Fe in the hcp Zr diffusion process is analyzed, given its ultra-fast diffusion (up to nine orders of magnitude higher than the self-diffusion in the temperature range 779–1128 K) and the enhancement observed in the self and substitutional diffusion induced by its unavoidable prese...
Two diffusion processes are observed in rapidly quenched (non-equilibrium) hcp samples: the first process has a diffusion coefficient corresponding to hcp phase and the second one has huge diffusion coefficient corresponding to liquid phase, which is evidence of liquid-like inclusions formation during ...
More surprisingly, in more than half of the hcp systems, the oxygen does not choose the large octahedral interstitial as its ground state. We explain this result based on the effective valence of the metal from crystal-field splitting and the c/a ratio. Diffusion constants for oxygen in all...
In this work, we use gradient boosting with decision tree regression, a robust machine learning method, to develop the model for predicting interstitial diffusion activation energies of the light element X (B, C, O, and N) in 54 metals with bcc, fcc and hcp lattices. With the introduction...
[1]The influence of hydrogen presence on the stability of iron phases (bcc, hcp, dhcp, fcc, simple cubic) in a wide pressure interval at 0 K has been studi... N.,V.,Skorodumova - 《Geophysical Research Letters》 被引量: 16发表: 2004年 Comparison of ultrasonic velocity changes caused...
The present paper describes the configurational problems associated with vacancies, and also gives a calculation for correlation factor for self-diffusion taking into account the lattice anisotropy of the ω -structure. 展开 关键词: Hard hcp metals vacancy diffusion correlation factor omega phase self...