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cond-mat.mtrl-sci2026
A high-dimensional neural network potential for finite-temperature phenomena in NiTi martensite
Petr Jaroš, Petr Sedlák, Petr Šesták +3
We present a high-dimensional neural network potential (HDNNP) for the martensitic phase of the NiTi shape-memory alloy trained to density functional theory (DFT) data. A central a…
cond-mat.mtrl-sci2026
The effect of grain boundaries on magnetic exchange interactions in iron
Martin Zelený, Martin Heczko, Petr Šesták +3
This work investigates how grain boundaries (GBs) modify magnetic exchange interactions in bcc iron, with particular focus on the effect of phosphorus segregation. Using density-fu…
cond-mat.mtrl-sci2024
Direct observation of structural phase transformations during continuous phosphorus deposition on Cu(111)
JiÅà David, FrantiÅ¡ek JeÅábek, Pavel Procházka +6
Blue phosphorene -- two-dimensional, hexagonal-structured, semiconducting phosphorus -- has gained attention as it is considered easier to synthesize on metal surfaces than its all…