Related papers: AFLOW for alloys
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
Atomistic simulations generate large volumes of noisy structural data, yet extracting phase labels and continuous order parameters (OPs) in a robust and general manner remains challenging. Existing tools are often specialized to a limited…
The advent of computational material sciences has paved the way for data-driven approaches for modeling and fabrication of materials. The prediction of properties like the glass-forming ability (GFA) by using the variation in alloy…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
Understanding and controlling physical aging, i.e. the spontaneous temporal evolution of out-of-equilibrium systems, represents one of the greatest tasks in material science. Recent studies have revealed the existence of a complex atomic…
Metallography is crucial for a proper assessment of material's properties. It involves mainly the investigation of spatial distribution of grains and the occurrence and characteristics of inclusions or precipitates. This work presents an…
We present a new phase field crystal model for structural transformations in multi-component alloys. The formalism builds upon the two-point correlation kernel developed in Greenwood et al. for describing structural transformations in pure…
Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond lengths and angles, and (2) neglect the MOF-adsorbate…
We introduce CAFLOW, a new diverse image-to-image translation model that simultaneously leverages the power of auto-regressive modeling and the modeling efficiency of conditional normalizing flows. We transform the conditioning image into a…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
The Flory-Huggins theory is a well-established lattice model that is commonly used to study the mixing of distinct chemical species. It can successfully predict phase separation phenomena in blends of incompatible materials. However, it is…
Prediction of the glass forming ability (GFA) of alloys remains a major challenge. We are not able to predict the composition dependence of the GFA of even binary alloys. To investigate the effect of each element's propensity to form…
In this paper the amorphous/solid to disorder liquid structural phase transitions of an anomalous confined fluid is analyzed using their local fractal dimension. The model is a system of particles interacting through a two length scales…
It is shown that at a description of a binary solution, in the presence of a liquid phase of variable composition and a stoichiometric solid phase, the concept of chemical potential can be introduced for stoichiometry, which qualitatively…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
Generic intermediate phases with anomalous properties exist over narrow composition ranges adjacent to connectivity transitions. Analysis of both simple classical and complex quantum percolation shows how topological concepts can be used to…
Flow matching models have emerged as a powerful method for generative modeling on domains like images or videos, and even on irregular or unstructured data like 3D point clouds or even protein structures. These models are commonly trained…
The so-called Froehlich entropy is the entropy variation of a material under the application of an electric field. This quantity can be calculated, under suitable hypotheses, directly from the measured real part of the dielectric function.…
The formation of bulk metallic glass requires the constituent elements to have a negative heat of mixing but has no restrictions on its magnitude. An understanding of this issue is lacking due to the absence of a valid method for describing…