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Uncomputability of phase diagrams [PDF]
Nature Communications, 2021 Phase diagrams describe how a system changes phenomenologically as an external parameter, such as a magnetic field strength, is varied. Here, the authors prove that in general such a phase diagram is uncomputable, by explicitly constructing a one ...
Johannes Bausch +2 more
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Using the Intrinsic Geometry of Binodal Curves to Simplify the Computation of Ternary Liquid–Liquid Phase Diagrams [PDF]
Entropy, 2023 Phase diagrams are powerful tools to understand the multi-scale behaviour of complex systems. Yet, their determination requires in practice both experiments and computations, which quickly becomes a daunting task.
Nataliya Shcherbakova +2 more
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Biomolecular condensate phase diagrams with a combinatorial microdroplet platform [PDF]
Nature Communications, 2022 A central concept for characterising phase-separating systems is the phase diagram but generation of such diagrams for biomolecular systems is typically slow and low-throughput.
William E. Arter +16 more
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Phase diagrams of pharmaceutical solvates from mechanochemistry [PDF]
Nature CommunicationsCrystalline solvates, including hydrates, hold untapped potential in pharmaceutical development, yet their exploitation remains minimal due to the difficult and laborious task of unequivocally establishing their physical stabilities.
Fragkoulis Theodosiou +5 more
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Substoichiometry in the Ba-Cu and Ba-Cu-O phase diagrams [PDF]
Structural DynamicsElectrides, which are a unique class of materials featuring anionic electrons (i.e., Farbe centers) localized at discrete crystallographic sites, provide an ideal platform for systematically investigating electron correlation.
Avinash Kiran, Justin L Andrews
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Computing grain boundary “phase” diagrams
Interdisciplinary Materials, 2023 Grain boundaries (GBs) can be treated as two‐dimensional (2‐D) interfacial phases (also called “complexions”) that can undergo interfacial phase‐like transitions.
Jian Luo
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Phase diagrams modified by interfacial penalties [PDF]
Theoretical and Applied Mechanics, 2007 The conventional forms of phase diagrams are constructed without consideration of interfacial energies and they represent an important tool for chemical engineers and metallurgists. If interfacial energies are taken into consideration, it is intuitively
Atanacković T.M. +3 more
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A machine learning–based classification approach for phase diagram prediction
Materials & Design, 2022 Knowledge of phase diagrams is essential for material design as it helps in understanding microstructure evolution during processing. The determination of phase diagrams is thus one of the central tasks in materials science.
Guillaume Deffrennes +3 more
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Binary Phase Diagrams of Coordination Polymers with Eutectic Behaviors [PDF]
Journal of the American Chemical SocietySatoshi Horike +2 more
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Phase diagrams of superconducting topological surface states
Condensed Matter Physics, 2021 In this paper, we present a detailed study on the phase diagrams of superconducting topological surface states, especially, focusing on the interplay between crystalline symmetry and topology of the effective BdG Hamiltonian.
W. H. Zhao +6 more
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