625 citations · 3.8k across the 77 of their papers we have counts for
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Atomistic modelling of all dislocations and twins in HCP and BCC Ti
Tongqi Wen, Anwen Liu, Rui Wang +5
Ti exhibits complex plastic deformation controlled by active dislocation and twinning systems. Understandings on dislocation cores and twin interfaces are currently not complete or…
The Taming of the Screw: Dislocation Cores in BCC Metals and Alloys
Rui Wang, Lingyu Zhu, Subrahmanyam Pattamatta +2
Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, posing significant challenges in processing and major concerns for damage tolerance. The brittlen…
Classical and Machine Learning Interatomic Potentials for BCC Vanadium
Rui Wang, Xiaoxiao Ma, Linfeng Zhang +4
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirica…
Accurate and Efficient Quantum Computations of Molecular Properties Using Daubechies Wavelet Molecular Orbitals: A Benchmark Study against Experimental Data
Cheng-Lin Hong, Ting Tsai, Jyh-Pin Chou +8
Although quantum computation (QC) is regarded as a promising numerical method for computational quantum chemistry, current applications of quantum-chemistry calculations on quantum…
Interface Faceting-Defaceting Mediated by Disconnections
Caihao Qiu, Marco Salvalaglio, David J. Srolovitz +1
An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to th…
Deep Potentials for Materials Science
Tongqi Wen, Linfeng Zhang, Han Wang +2
To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials, a new class of descriptions o…