相关论文: Phase-Field Modelling of Transformation Pathways a…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…
The highest pressure form of the major Earth-forming mantle silicate is MgSiO3 post-perovskite (PPv). Understanding the fate of PPv at TPa pressures is the first step for understanding the mineralogy of super-Earths-type exoplanets,…
Refractory high-entropy alloys are under consideration for applications where materials are subjected to high temperatures and levels of radiation, such as in the fusion power sector. However, at present, their scope is limited because they…
A multidisciplinary approach is presented to analyse the precipitation process in a model Al-Cu alloy. Although this topic has been extensively studied in the past, most of the investigations are focussed either on transmission electron…
This study addresses microstructure selection mechanisms in rapid solidification, specifically targeting the transition from cellular/dendritic to planar interface morphologies under conditions relevant to additive manufacturing. We use a…
A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…
Fracture in aluminum alloys with precipitates involves at least two mechanisms, namely, ductile fracture of the aluminum-rich matrix and brittle fracture of the precipitates. In this work, a coupled crystal plasticity-phase field model for…
Strengthening in age-hardenable alloys is mainly achieved through nano-scale precipitates whose formation paths from the atomic-scale, solute-enriched entities are rarely analyzed and understood in a directly-verifiable way. Here, we…
We describe a novel mechanism for the synthesis of a stable high-entropy alloy powder from an otherwise immiscible Mg-Ti rich metallic mixture by employing high-energy mechanical milling. The presented methodology expedites the synthesis of…
We use extensive first principle simulations to show the major role played by interfaces in the mechanism of phase separation observed in semiconductor multifunctional materials. We make an analogy with the precipitation sequence observed…
Phase transformation in finite-size ferroelectrics is of fundamental relevance for understanding collective behaviors and balance of competing interactions in low-dimensional systems. We report a first-principles effective Hamiltonian study…
Recent studies on CoNi-based multi-principal element alloys (MPEAs) have demonstrated high strength and ductility, attributed to the formation of stable L12 nanoscale precipitates. However, the fundamental mechanisms behind such impressive…
Zirconium (Zr) is an important engineering material with numerous practical applications. It undergoes martensitic $\alpha$ to $\omega$ phase transformation (PT) at pressures that vary from 0.67 GPa to 17 GPa under different loading…
Phase diagram of solid solutions of antiferroelectric and ferroelectric materials like PbZr$_{1-x}$Ti$_x$O$_3$ (PZT), Rb$_x$(NH$_4$)$_{1-x}$H$_2$PO$% _4$ (RADP) is calculated at the region $x\leq 0.1$. Antiferroelectric and ferroelectric…
We introduce a new phase-field formulation of rapid alloy solidification that quantitatively incorporates nonequilibrium effects at the solid-liquid interface over a very wide range of interface velocities. Simulations identify a new…
We describe a general method to model multicomponent ordered crystals using the phase-field crystal (PFC) formalism. As a test case, a generic B2 compound is investigated. We are able to produce a line of either first-order or second-order…
The precipitate shape, size and distribution are crucial factors which determine the properties of several technologically important alloys. Elastic interactions between the inclusions modify their morphology and align them along…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
The presence of thermal gradients in alloys often leads to non-uniformity in concentration profiles, which can induce the thermomigration of microstructural features such as precipitates. To investigate such microstructural changes, we…