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High-strength metal alloys achieve their performance via careful control of precipitates and solutes.The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during ...
Recent surging interest in strengthening of High Entropy Alloys (HEAs) with possible chemical ordering motivates the development of new theory. Here, an existing theory for random alloys that accounts for solute-dislocation and solute–solute interactions i ...
Metal plasticity is an inherently multiscale phenomenon due to the complex long-range field of atomistic dislocations that are the primary mechanism for plastic deformation in metals. Atomistic/Continuum (A/C) coupling methods are computationally efficient ...
Most metallurgical properties, e.g., dislocation propagation, precipitate formation, can only be fully understood atomistically but most phenomena and quantities of interest cannot be measured experimentally. Accurate simulation methods are essential but f ...
Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...
High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during ...
In 1952, Frank (Proc R Soc Lond Ser-Math Phys Sci 215:43-46, 1952) already postulated that Icosahedral Short Range Order (ISRO) of atoms in the liquid could possibly explain the large nucleation undercoolings measured in metallic alloys by Turnbull and Fis ...
The yield strength of random metal alloys, i.e. alloys with random occupation of the crystalline lattice sites by the elemental constituent atoms all considered as solutes, is primarily understood as controlled by solute/dislocation interactions. Solute-so ...
Under common processing conditions, both dilute and complex concentrated alloys are often realized as random alloys, with no correlation in the occupancy of lattice sites by the constituent atom types. The current thesis primary addresses two problems in r ...
Many-body descriptors are widely used to represent atomic environments in the construction of machine-learned interatomic potentials and more broadly for fitting, classification, and embedding tasks on atomic structures. There is a widespread belief in the ...