相关论文: Efficient determination of alloy ground-state stru…
Reducing the number of candidate structures is crucial to improve the efficiency of global optimization. Herein, we demonstrate that the generalized Hamiltonian can be described by the atom classification model (ACM) based on symmetry,…
Lattice models, also known as generalized Ising models or cluster expansions, are widely used in many areas of science and are routinely applied to alloy thermodynamics, solid-solid phase transitions, magnetic and thermal properties of…
We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…
A linked cluster expansion suitable for the treatment of ground-state properties of complex nuclei, as well as of various particle-nucleus scattering processes, has been used to calculate the ground-state energy, density and momentum…
Crystalline alloys and related mixed systems make up a large family of materials with high tunability which have been proposed as the solution to a large number of energy related materials design problems. Due to the presence of chemical…
Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…
Lattice models parameterized using first-principles calculations constitute an effective framework to simulate the thermodynamic behavior of physical systems. The cluster expansion method is a flexible lattice-based method used extensively…
The work presents a simple formalism which proposes an estimate of the ground state energy from a single reference function. It is based on a perturbative expansion but leads to non linear coupled equations. It can be viewed as well as a…
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…
Generalized Ising models, also known as cluster expansions, are an important tool in many areas of condensed-matter physics and materials science, as they are often used in the study of lattice thermodynamics, solid-solid phase transitions,…
Many-electron correlation methods offer a systematic approach to predicting material properties with high precision. However, practically attaining accurate ground-state properties for bulk metals presents significant challenges. In this…
A class of proposed coherent precipitate structures (Guinier-Preston zones) in the Al-Mg-Si alloy are investigated using first-principles density functional theory methods. The cluster expansion method is used to extract effective…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were…
We use the coupled cluster expansion ($\exp(S)$ method) to generate the complete ground state correlations due to the NN interaction. Part of this procedure is the calculation of the two-body G matrix inside the nucleus in which it is being…
A huge number of independent true ground-state configurations is calculated for two-, three- and four-dimensional +- J spin-glass models. Using the genetic cluster-exact approximation method, system sizes up to N=20^2,8^3,6^4 spins are…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
A ``ballistic-search'' algorithm is presented which allows the identification of clusters (or funnels) of ground states in Ising spin glasses even for moderate system sizes. The clusters are defined to be sets of states, which are connected…
Resolving the atomic-scale structure of defective high-entropy alloys (HEAs) containing interstitial species remains a major computational challenge due to the vast configurational space and the limitations of existing methods. Here we…
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used…