Related papers: Understanding the phase stability in multi-princip…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
The random substitutional solid solution between the antiferromagnetic (AFM) full-Heusler alloy Ru$_2$MnSn and the ferromagnetic (FM) full-Heusler alloy Ru$_2$FeSn provides a rare opportunity to study FM-AFM phase competition in a…
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. We report the results of ab initio LDA/GGA computations for the following systems: AgAu, AgCd, AgMg, AgMo*, AgNa,…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
We present a new phase field crystal model for structural transformations in multi-component alloys. The formalism builds upon the two-point correlation kernel developed in Greenwood et al. for describing structural transformations in pure…
In this work, we present the formation and characterization of a quaternary (pseudo ternary) icosahedral quasicrystal in Al65Ga5Pd17Mn13 alloy. The X ray diffraction and transmission electron microscopy confirmed the formation of…
The antipolar $Pbcn$ phase of HfO$_2$ has been suggested to play an important role in the phase transition and polarization switching mechanisms in ferroelectric hafnia. In this study, we perform a comprehensive benchmark of density…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We present a detailed appraisal of the optical and plasmonic properties of ordered alloys of the form Au$_{x}$Ag$_{y}$Cu$_{1-x-y}$, as predicted by means of first-principles many-body perturbation theory augmented by a semi-empirical…
Nonequilibrium conditions fundamentally change how systems undergo phase separation. In systems with temperature gradients, attractive particles have been shown to form periodic patterns and steady convective currents, but a clear…
The linear stability of Alfv\'en eigenmodes in the presence of fusion-born alpha particles is thoroughly assessed for two variants of an ITER baseline scenario, which differ significantly in their core and pedestal temperatures. A…
High entropy alloys (HEAs) are a new class of metals that exhibit unique mechanical performance. Among HEAs, additively manufactured eutectic high entropy alloys (AM-EHEAs) have recently emerged as candidate materials for use in extreme…
Compositionally graded alloys (CGAs) are often proposed for use in structural components where the combination of two or more alloys within a single part can yield substantial enhancement in performance and functionality. For these…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
We study magnetic phases of two-component mixtures of ultracold fermions with repulsive interactions in optical lattices in the presence of both hopping and population imbalance by means of dynamical mean-field theory (DMFT). It is shown…
Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…
In-situ transmission electron microscopy (TEM) studies reveal key insights into the structural and chemical evolution of nanoparticles (NPs) under external stimuli like heating and biasing, which is critical for evaluating their suitability…
We study the nonequilibrium dynamics of a binary disordered alloy when it is subjected to an interaction quench. Our study uses a nonequilibrium embedding scheme (DMFT+CPA) that combines the capacity of DMFT (dynamical mean field theory) to…
The pressure-induced structural phase transition from diamond to beta-tin in silicon is an excellent test for theoretical total energy methods. The transition pressure provides a sensitive measure of small relative energy changes between…