24 citations · 40 across the 7 of their papers we have counts for
7 papers
ALKEMIE Agent: an autonomous platform for computational materials design
Hongfu Huang, Yuzhe Li, Ao Xu +14
Despite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented…
AI2Pot: A scalable and unified framework for machine-learning interatomic potential development and large-scale molecular dynamic simulations
Hanyu Liu, Linggang Zhu, Xuanguang Zhang +3
Machine-learning interatomic potentials (MLIPs) bridge the accuracy of first-principles calculations and the efficiency required for large-scale molecular dynamics (MD) simulations…
Hidden ordered compound-layer and its tailoring of the electronic/optical property in Ge2Sb2SexTe5-x alloys
Chenxu Yu, Linggang Zhu, Hanyu Liu +4
Ge2Sb2SexTe5-x (GSST) alloys represent an emerging class of phase-change materials for integrated photonics. However, the microscopic origins underlying their superior performance…
Origin of the abnormal diffusion of transition metal in rutile
Linggang Zhu, Graeme J. Ackland, Qing-Miao Hu +2
Diffusion of dopants in rutile is the fundamental process that determines the performance of many devices in which rutile is used. The diffusion behavior is known to be highly samp…
Insight into the Role of Oxygen in Phase-Change Material GeTe
Linggang Zhu, Zhen Li, Jian Zhou +2
Oxygen is widely used to tune the performance of chalcogenide phase-change materials in the usage of phase-Change random access memory (PCRAM) which is considered as the most promi…
Realization of a reversible switching in TaO2 polymorphs via Peierls distortion for resistance random access memory
Linggang Zhu, Jian Zhou, Zhonglu Guo +1
Transition-metal-oxide based resistance random access memory is a promising candidate for next-generation universal non-volatile memories. Searching and designing appropriate new m…
Binding of an oxide layer to a metal: the case of Ti(10-10)/TiO2(100)
Linggang Zhu, Graeme J. Ackland
We study the chemical nature of the bonding of an oxide layer to the parent metal. In order to disentangle chemical effects from strain/misfit, Ti(100)/TiO(100) inte…