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Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
In this thesis, a computational framework for microstructural modelling of transverse behaviour of heterogeneous materials is presented. The context of this research is part of the broad and active field of Computational Micromechanics,…
The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional materials design and discovery. However, the identification of stable and synthesizable HEMs…
Single-phase body-centered cubic (BCC) refractory multi-principal element alloys (RMPEAs) offer potential for developing alloys with exceptional strength. However, the compositional design space is immense. Exhaustively mapping this space…
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…
The superconducting high-entropy alloys (HEAs) recently attract considerable attention due to their exciting properties, such as the robustness of superconductivity against atomic disorder and extremely high-pressure. The well-studied…
Multicomponent nanoparticles can be synthesized with either homogeneous or phase-segregated architectures depending on the synthesis conditions and elements incorporated. To understand the parameters that determine their structural fate,…
The use of integrated MicroElectroMechanical systems (MEMS) is recently spread thanks to their improved sensitivity, accuracy and reliability. Accurate preliminary computations born from the need of high precision in the manufacturing…
Ferroelectric solid solutions usually exhibit giant dielectric response and high piezoelectricity in the vicinity of the morphotropic phase boundary (MPB), where the structural phase transitions between the rhombohedral and the tetragonal…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
The solution and diffusion of interstitial non-metallic solutes (INSs) like H, He, O, C, N, P, and S is common in refractory high-entropy alloys (RHEAs) and essentially controls the RHEAs properties. However, the disorder local chemical…
With a view to gain an understanding about the alloying tendency of bimetallic nano alloy clusters of isoelectronics constituents, we studied the structural and mixing behaviors of Mn$_m$Tc$_n$ alloy clusters with $m+n =$13 for all possible…
It has been increasingly recognized that effective human-AI co-creation requires more than prompts and results, but an environment with empowering structures that facilitate exploration, planning, iteration, as well as control and…
While $Hf_{0.5}Zr_{0.5}O_2$ (HZO) thin films hold significant promise for modern nanoelectronic devices, a comprehensive understanding of the interplay between their polycrystalline structure and electrical properties remains elusive. Here,…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
High-entropy alloys are characterized by high configurational entropy. Since the discovery of high-entropy alloys (HEA) in 2004, entropy engineering has provided a promising direction for exploiting composition, lattice disorder, band…
A first-principles-derived approach is developed to study finite-temperature properties of PbZr{1-x}Ti{x}O3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent…
One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses. A rapidly developing paradigm for the rational design of…
Liquid metals (LM) are embedded in an elastomer matrix to obtain soft composites with unique thermal, dielectric, and mechanical properties. They have applications in soft robotics, biomedical engineering, and wearable electronics. By…