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QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS
Friák, Martin; Čípek, Petr; Pavlů, J.; Roupcová, Pavla; Miháliková, Ivana; Msallamová, Š.; Michalcová, A.
2024 - English
Motivated by a decades-long controversy related to the crystal structure of Pb-supersaturated solid solutions of Pb in Sn, we have performed a quantum-mechanical study of these materials. Focusing on both body-centred-tetragonal beta-Sn and simple-hexagonal gamma-Sn structures, we have computed properties of two alloys with the chemical composition Pb5Sn11, i.e. 31.25 at. % Pb, which is close to the composition of the experimentally found alloy (30 at. % Pb). The 16-atom computational supercells were designed as multiples of the elemental beta- and gamma-Sn unit cells, where the Pb atoms were distributed according to the special quasi-random structure (SQS) concept. Full structural relaxations of both beta- and gamma-phase-based alloys resulted in very significant re-arrangements into structures which do not exhibit any apparent structural features typical for the original alloys, and are, therefore, difficult to classify. The formation energies of the beta- and gamma-phase-originating equilibrium phases are 50 meV/atom and 53 meV/atom, respectively. Therefore, they are not stable with respect to the decomposition into the elemental lead and tin. Moreover, our calculations of elastic constants of both phases revealed that they are close to mechanical instability. Our results indicate that the studied Pb-supersaturated Pb-Sn solid solutions may be prone to structural instability, transformations into different phases and decomposition. Our findings may contribute into the identification of the reason why the subsequent experimental studies did not reproduce the initial published data.
Keywords:
tin; crystal; Pb-Sn alloys; stability; supersaturation; quantum-mechanical calculations
Available at various institutes of the ASCR
QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS
Motivated by a decades-long controversy related to the crystal structure of Pb-supersaturated solid solutions of Pb in Sn, we have performed a quantum-mechanical study of these materials. Focusing on ...
Výuka krizové intervence v ošetřovatelské praxi
2024 -
Keywords:
krize; ošetřovatelství; krizová intervence; komunikační dovednosti; stres
Available in the ZČU Library.
Výuka krizové intervence v ošetřovatelské praxi
Lightweight single image dehazing utilizing relative depth information
2024 -
Keywords:
lehká váha; transformátory vidění; relativní hloubka; dehazování
Available in the ZČU Library.
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Automated Bioacoustic Monitoring for South African Bird Species on Unlabeled DataAutomated Bioacoustic Monitoring for South African Bird Species on Unlabeled Data
2024 -
Keywords:
bioakustické monitorování; druhová klasifikace; spektrogramy; konvoluční rekurentní neuronová síť; obousměrná GRU; ekologie; zachování divoké zvěře
Available in the ZČU Library.
Automated Bioacoustic Monitoring for South African Bird Species on Unlabeled DataAutomated Bioacoustic Monitoring for South African Bird Species on Unlabeled Data
PLOD: Point cloud level of detail for polygon meshPLOD: Point cloud level of detail for polygon mesh
2024 -
Keywords:
bodové mračno; úroveň detailu; podvodník; bodové vykreslování; optimalizace
Available in the ZČU Library.
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2024 -
Keywords:
3D vidění; NeRF; průmyslová metaverze; ponoření; nervové vykreslování
Available in the ZČU Library.
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Automatic data generation of incorrect image-text pairs for effective contrastive learning of CLIP modelAutomatic data generation of incorrect image-text pairs for effective contrastive learning of CLIP model
2024 -
Keywords:
velké jazykové modely; načítání obrázků; obrazovo-textový dataset; CLIP; kontrastivní učení; k jako clustering
Available in the ZČU Library.
Automatic data generation of incorrect image-text pairs for effective contrastive learning of CLIP modelAutomatic data generation of incorrect image-text pairs for effective contrastive learning of CLIP model
Color Quality Comparison in Spectrally (Un)Correlated Random Field ModelsColor Quality Comparison in Spectrally (Un)Correlated Random Field Models
2024 -
Keywords:
textová analýza; syntéza textur; porovnání kvality barev textury; modelování textur; BTF
Available in the ZČU Library.
Color Quality Comparison in Spectrally (Un)Correlated Random Field ModelsColor Quality Comparison in Spectrally (Un)Correlated Random Field Models
Deep learning-based classification of breast tumors using selected subregions of lesions in sonograms
2024 -
Keywords:
nádor prsu; klasifikace; konvoluční neuronové sítě; ultrazvuk; nádorové podoblasti
Available in the ZČU Library.
Deep learning-based classification of breast tumors using selected subregions of lesions in sonograms
Polychromatism of all light waves and a new approach to the interpretation of fluorescence mechanisms; Idea of the fluorescent color monitor
2024 -
Keywords:
vlnová délka polychromatického záření; Stokes a anti-Stokes emise; selektivní absorpce/reflexe polychromatických záření
Available in the ZČU Library.
Polychromatism of all light waves and a new approach to the interpretation of fluorescence mechanisms; Idea of the fluorescent color monitor
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