463 citations · 555 across the 10 of their papers we have counts for
10 papers
Accurate prediction of heat conductivity of water by a neuroevolution potential
Ke Xu, Yongchao Hao, Ting Liang +4
We propose an approach that can accurately predict the heat conductivity of liquid water. On the one hand, we develop an accurate machine-learned potential based on the neuroevolut…
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations
Zheyong Fan, Yanzhou Wang, Penghua Ying +17
We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2…
Variable thermal transport in black, blue, and violet phosphorene from extensive atomistic simulations with a neuroevolution potential
Penghua Ying, Ting Liang, Ke Xu +6
Phosphorus has diverse chemical bonds and even in its two-dimensional form there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet pho…
Abnormally High Thermal Conductivity in Fivefold Twinned Diamond Nanowires
Ting Liang, Ke Xu, Meng Han +5
Fivefold twins (5FTs), discovered nearly 200 years ago, are a common multiply twinned structure that usually dramatically deteriorate the thermal transport properties of nanomateri…
Mechanical Ductile Detwinning in CH3NH3PbI3 Perovskite
Li Yang, Jinjie Liu, Yanwen Lin +4
Twin boundaries (TBs) were identified to show conflicting positive/negative effects on the physical properties of CH3NH3PbI3 perovskite, but their roles on the mechanical propertie…
Strengthening and Weakening by Dislocations in Monolayer MoS2
Li Yang, Jinjie Liu, Yanwen Lin +4
Dislocations govern the properties of any crystals. Yet, how dislocation of pentagonheptagon (5|7) in grain boundaries (GBs) affects the mechanical properties of two-dimensional Mo…
Tensile properties of structural I clathrate hydrates:Role of guest-host hydrogen bonding ability
Yue Xin, Qiao Shi, Ke Xu +2
Clathrate hydrates (CHs) are one of the most promising molecular structures in applications of gas capture and storage, and gas separations. Fundamental knowledge of mechanical cha…
Mechanical Metastructures of Triple Periodic Carbon Clathrates
Jinghui Zhu, Ke Xu, Zhisen Zhang +1
Clathrates are lightweight, cage-like, fully-sp3 three dimensional (3D) structures that are experimentally-available for several host elements of the IV group. However, carbon clat…
Oxygen Functionalization-induced Crossover in the Tensile Properties of thinnest 2D Ti2C MXene
Hongzhi Yu, Ke Xu, Zhisen Zhang +2
Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar sur…
Atomically sharp 1D SbSeI, SbSI and SbSBr with high stability and novel properties for microelectronic, optoelectronic, and thermoelectric applications
Bo Peng, Ke Xu, Hao Zhang +7
In scaling of transistor dimensions with low source-to-drain currents, 1D semiconductors with certain electronic properties are highly desired. We discover three new 1D materials,…