Related papers: AFLOW for alloys
Density functional theory and its optimization algorithm are the main methods to calculate the properties in the field of materials. Although the calculation results are accurate, it costs a lot of time and money. In order to alleviate this…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
Interactions between the components in many-body systems can give rise to spontaneous formation of complex structures. Usually very little is known about the connection between the interactions and the resulting structure. Here we present a…
It is demonstrated that the substances with small difference in the free energies of the ferroelectric and antiferroelectric phases possess a set of properties characteristic for the so-called "dipole glasses". Possible phase diagrams of…
The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…
Refractory high-entropy alloys can function at temperatures exceeding those of nickel-based superalloys. Aluminum, as an alloying element, contributes multiple advantageous characteristics to various high-temperature alloys. The Aluminum…
Field-induced assembly of colloidal particles into structures of desired configurations is extremely relevant from the viewpoint of producing field-assembled micro-swimmers and reconfigurable smart materials. However, the behaviour of…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
Flow forming involves complicated tooling/workpiece interactions. Purely analytical models of the tool contact area are difficult to formulate, resulting in numerical approaches that are case-specific. Provided are the details of an…
In this article, we have developed a computational model to determine the droplet formation regime and its transition in a square microfluidic flow-focusing device that eventually dictate the droplet shape, size, and its formation…
The ability of Flow Matching (FM) to model complex conditional distributions has established it as the state-of-the-art for prediction tasks (e.g., robotics, weather forecasting). However, deployment in safety-critical settings is hindered…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
The quest for hard and tough transparent oxide glasses is at the core of glass science and technology. Aluminosilicate glasses exhibiting nanoscale phase separation emerge as promising candidates for such materials. Nevertheless, proper…
The annealing treatment in the advanced manufacturing process, e.g., laser-assisted manufacturing, determines the final state of glasses which is critical to its thermal, electrical and mechanical properties. Energy barriers analysis based…
The phenomenology of exchange bias effects observed in structurally single-phase alloys and compounds but composed of a variety of coexisting magnetic phases such as ferromagnetic, antiferromagnetic, ferrimagnetic, spin-glass, cluster-glass…
Despite decades of study, the identity of the dominant \ce{Li+}-conducting phase within the inorganic SEI of Li-ion batteries remains unresolved. While the mosaic model describes LiF/\ce{Li2O}/\ce{Li2CO3} nanocrystallites within a…
Understanding the role of solute diffusivities in equilibrium tie-line selection during growth of a second phase in ternary and higher multicomponent two phase alloys is an important problem due to the strong dependence of mechanical…
Often a number of precipitation processes in steels and alloys occur simultaneously (they have the same origin in time) albeit at different rates. Consequently, isothermic transformations are accompanied, in this case, by the occurrence of…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
We examine the physical processes which are involved in the formation and stability of the anomalous states of water reported recently. The initial step of adding a small amount of ionic compound XY to pure water leads to the formation of…