111 citations · 454 across the 10 of their papers we have counts for
8 papers · 1 filter
Multi-scale modeling of the effects of temperature, radiation flux and sink strength on point-defect and solute redistribution in dilute Fe-based alloys
Liangzhao Huang, Maylise Nastar, Thomas Schuler +1
In this work, we investigate the radiation-induced segregation (RIS) resulting from the coupling between the atomic and point defect (PD) fluxes towards the structural defects of t…
Atomic scale modeling of the thermodynamic and kinetic properties of dilute alloys driven by forced atomic relocations
Liangzhao Huang, Thomas Schuler, Maylise Nastar
Sustained external forces acting on a material provide additional mechanisms to evolve the state of the system, and these mechanisms do not necessarily obey the microscopic detaile…
An efficient ab-initio quasiharmonic approach for the thermodynamics of solids
Liang-Feng Huang, Xue-Zeng Lu, Emrys Tennessen +1
A first-principles approach called the {\it{self-consistent quasiharmonic approximation}} (SC-QHA) method is formulated to calculate the thermal expansion, thermomechanics, and the…
Accurate First-Principles Electrochemical Phase Diagrams for Ti Oxides from Density Functional Calculations
Liang-Feng Huang, James M. Rondinelli
Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for im…
Phonon Properties, Thermal Expansion, and Thermomechanics of Silicene and Germanene
Liang-Feng Huang, Peng-Lai Gong, Zhi Zeng
We report a hierarchical first-principles investigation on the entangled effects of lattice dimensionality and bond characteristics in the lattice dynamics of silicene and germanen…
Modulation of the thermodynamic, kinetic and magnetic properties of the hydrogen monomer on graphene by charge doping
Liang Feng Huang, Mei Yan Ni, Guo Ren Zhang +4
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the…
The thermodynamic and kinetic properties of hydrogen dimers on graphene
Liang Feng Huang, Mei Yan Ni, Yong Gang li +4
The thermodynamic and kinetic properties of hydrogen adatoms on graphene are important to the materials and devices based on hydrogenated graphene. Hydrogen dimers on graphene with…
Ab initio simulations of the kinetic properties of the hydrogen monomer on graphene
L. F. Huang, M. Y. Ni, X. H. Zheng +3
The understanding of the kinetic properties of hydrogen (isotopes) adatoms on graphene is important in many fields. The kinetic properties of hydrogen-isotope (H, D and T) monomers…