4 papers
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…
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…
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…