51 citations · 153 across the 11 of their papers we have counts for
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Efficient small-cell sampling for machine-learning potentials of multi-principal element alloys
Yan Liu, Jiantao Wang, Hongkun Deng +3
Multi-principal element alloys (MPEAs) exhibit exceptional properties but face significant challenges in developing accurate machine-learning potentials (MLPs) due to their vast co…
Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF
Jiantao Wang, Yi-Chi Zhang, Yan Liu +6
Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF has recently been reported to achieve an exceptional all-temperature…
Diverse polymorphs and phase transitions in van der Waals InSe
Mingfeng Liu, Jiantao Wang, Peitao Liu +4
Van der Waals InSe has garnered significant attention due to its unique properties and wide applications associated with its rich polymorphs and polymorphic phase transitio…
Quantum Delocalization Enables Water Dissociation on Ru(0001)
Yu Cao, Jiantao Wang, Mingfeng Liu +7
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizab…
Efficient moment tensor machine-learning interatomic potential for accurate description of defects in Ni-Al Alloys
Jiantao Wang, Peitao Liu, Heyu Zhu +5
Combining the efficiency of semi-empirical potentials with the accuracy of quantum mechanical methods, machine-learning interatomic potentials (MLIPs) have significantly advanced a…
Origin of the charge density wave state in BaFeAl
Yuping Li, Mingfeng Liu, Jiangxu Li +7
Recently, a first-order phase transition associated with charge density wave (CDW) has been observed at low temperatures in intermetallic compound BaFeAl. However, this tra…
Layer-by-layer phase transformation in TiO revealed by machine learning molecular dynamics simulations
Mingfeng Liu, Jiantao Wang, Junwei Hu +11
Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to di…
Symmetry breaking induced insulating electronic state in PbCu(PO)O
Jiaxi Liu, Tianye Yu, Jiangxu Li +5
The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) has ignited substantial research interest in both experiment…
Hardness and fracture toughness models by symbolic regression
Jinbin Zhao, Peitao Liu, Jiantao Wang +5
Superhard materials with good fracture toughness have found wide industrial applications, which necessitates the development of accurate hardness and fracture toughness models for…
Comprehensive ab initio study of effects of alloying elements on generalized stacking fault energies of Ni and NiAl
Heyu Zhu, Jiantao Wang, Yun Chen +5
Excellent high-temperature mechanical properties of Ni-based single crystal superalloys (NSCSs) are attributed to the yield strength anomaly of NiAl that is intimately relate…
Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)
Peitao Liu, Jiantao Wang, Noah Avargues +5
Adsorption of carbon monoxide (CO) on transition-metal surfaces is a prototypical process in surface sciences and catalysis. Despite its simplicity, it has posed great challenges t…