Related papers: Designing transformation-induced plasticity and tw…
This paper presents a combined numerical-theoretical study of the macroscopic behavior and local field distributions in a special class of two-dimensional periodic composites with viscoplastic phases. The emphasis is on strongly nonlinear…
High-entropy alloys (HEAs) are solid solutions of multiple elements with equal atomic ratios which present an innovative pathway for de novo alloy engineering. While there exist extensive studies to ascertain the important structural…
In engineering crystal plasticity inelastic mechanisms correspond to tensorial zero-energy valleys in the space of macroscopic strains. The flat nature of such valleys is in contradiction with the fact that plastic slips, mimicking…
Magnetism is a key driving force controlling several thermodynamic and kinetic properties of Fe-Cr systems. We present a newly-developed TB model for Fe-Cr, where magnetism is treated beyond the usual collinear approcimation. A major…
Strain-controlled fatigue of Mg-1Mn-0.5Nd (wt.\%) alloy were studied by experiment and simulation. The microstructure was made up of a dispersion of strongly texture grains (13\%) embedded in a matrix of grains with a random texture. The…
Detailed microstructure characterisation and in-situ micropillar compression were coupled with crystal plasticity-based finite element modelling (CP-FEM) to study the micro-mechanisms of plastic anisotropy in lamellar TiAl alloys. The…
Chemical interaction and changes in local electronic structure of Cr, Fe, Co, Ni and Cu transition metals (TMs) upon formation of an $Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA) have been studied by X-ray…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
The mechanical properties of Cu-Ti alloys have been characterized extensively through experimental studies. However, a detailed understanding of why the strength of Cu increases after a small fraction of Ti atoms is added to the alloy is…
Van der Waals heterostructures have recently emerged as an exciting platform for investigating the effects of strong electronic correlations, including various forms of magnetic or electrical orders. Here, we perform an unbiased exact…
This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
Magnetic topological insulators such as Cr-doped (Bi,Sb)2Te3 provide a platform for the realization of versatile time-reversal symmetry-breaking physics. By constructing heterostructures with N\'eel order in an antiferromagnetic CrSb and…
We use the holographic methods to calculate the entanglement entropy for field theories modified by $T\bar{T}$ insertion. Based on the available holographic proposals, this calculation reduces to the holographic computations in AdS with…
This research establishes a systematic, high-throughput computational framework for designing radiation-resistant, dilute ternary copper-based alloys by addition of solutes that bind to vacancies and reduce their mobility, thus promoting…
Hexagonal close-packed (hcp) titanium exhibits a complex temperature-dependent mechanical response that is central to its use in structural applications. We employ large-scale molecular dynamics simulations to investigate the…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
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.…
A theoretical-computational framework is proposed for predicting the failure behavior of two anisotropic brittle materials, namely, single crystal magnesium and boron carbide. Constitutive equations are derived, in both small and large…
In this study, theoretical investigation on structural, electronic, magnetic, elastic and thermoelectric properties of the full Heusler Co$_2$YPb (Y = Tc, Ti, Zr and Hf) alloys have been performed within density functional theory (DFT). The…