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Metallurgists have long been accustomed to a trade-off between yield strength and tensile ductility. Extending previously known strain-hardening mechanisms, the emerging multi-principal-element alloys (MPEAs) offer additional help in…
Strained coherent heteroepitaxy of III-V semiconductor films such as In$_x$Ga$_{1-x}$As/GaAs has potential for electronic and optoelectronic applications such as high density logic, quantum computing architectures, laser diodes, and other…
Honeycomb layered oxides have garnered tremendous research interest in a wide swath of disciplines owing not only to the myriad physicochemical properties they exhibit, but also their rich crystal structural versatility. Herein, a…
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF$_{4}$ molecules in gas phase was reported before, the molecules show strong instabilities and dissociate.…
High-entropy oxides (HEOs), as a new family of materials with five or more principal cations, have shown promising properties for various applications. In this work and inspired by inherent defective and strained structure of HEOs,…
There is an ever-growing need for predictive models for the elasto-viscoplastic deformation of solids. Our goal in this paper is to incorporate recently developed out-of-equilibrium statistical concepts into a thermodynamically consistent,…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
We demonstrate that the phase transition from columnar-hexagonal liquid crystal to hexagonal-crystalline solid falls into an unusual universality class, which in three-dimensional allows for both discontinuous transitions as well as…
Soft materials, such as liquids, polymers, foams, gels, colloids, granular materials, and most soft biological materials, play an important role in our daily lives. From a mechanical viewpoint, soft materials can easily achieve large…
Two-component dipolar condensates are now experimentally producible, and we theoretically investigate the nature of supersolidity in this system. We predict the existence of a binary supersolid state in which the two components form a…
Disordered solids, straddling the solid-fluid boundary, lack a comprehensive continuum mechanical description. They exhibit a complex microstructure wherein multiple meta-stable states exist. Deforming disordered solids induces particles…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
High-entropy alloys (HEAs) are a new class of materials which are being energetically studied around the world. HEAs are characterized by a multi-component alloy in which five or more elements randomly occupy a crystallographic site. The…
The macroscopic interactions of liquid iron and solid oxides, such as alumina, calcia, magnesia, silica, and zirconia manifest the behavior and efficiency of high-temperature metallurgical processes. The oxides serve dual roles, both as…
In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
Strain-based theory on elastic instabilities is being widely employed for studying onset of plasticity, phase transition or melting in crystals. And size effects, observed in nano-materials or solids under dynamic loadings, needs to account…
Mg alloys containing long-period stacking ordered (LPSO) structures exhibit remarkably high tensile yield strength and ductility. They have been found in a variety of ternary Mg systems of the general form Mg-XL-XS, where XL and XS are…
Long range order and symmetry in heterogeneous materials architected on crystal lattices lead to elastic and inelastic anisotropies and thus limit mechanical functionalities in particular crystallographic directions. Here, we present a…