相关论文: Local Order Average-Atom Interatomic Potentials
The exceptional properties observed in complex concentrated alloys (CCAs) arise from the interplay between crystalline order and chemical disorder at the atomic scale, complicating a unique determination of properties. In contrast to…
Understanding the physical origin of deformation mechanisms in random alloys requires an understanding of their average behavior and, equally important, the role of local fluctuations around the average. Material properties of random alloys…
The theory of phase stability in the Ni-Au alloy system is a popular topic due to the large size mismatch between Ni and Au, which makes the effects of atomic relaxation critical, and also the fact that Ni-Au exhibits a phase separation…
To describe chemical ordering in solid solutions systems Warren-Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for…
In recent years, the Adaptive Antoulas-Anderson AAA algorithm has established itself as the method of choice for solving rational approximation problems. Data-driven Model Order Reduction (MOR) of large-scale Linear Time-Invariant (LTI)…
Local chemical order (LCO) is a key descriptor linking composition, atomic arrangement, and function in high-entropy alloys (HEAs), yet remains difficult to quantify. This Perspective highlights how X-ray absorption spectroscopy (XAS)…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
High entropy alloys (HEAs) are a class of novel materials that exhibit superb engineering properties. It has been demonstrated by extensive experiments and first principles/atomistic simulations that short-range order in the atomic level…
The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
With the rapid advancement of quantum computing, Quantum Approximate Optimization Algorithm (QAOA) is considered as a promising candidate to demonstrate quantum supremacy, which exponentially solves a class of Quadratic Unconstrained Binary…
Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of interatomic potentials (IAPs). Here, we…
Traditional metallic alloys are mixtures of elements where the atoms of minority species tend to distribute randomly if they are below their solubility limit, or lead to the formation of secondary phases if they are above it. Recently, the…
We present the new Orthogonal Polynomials Approximation Algorithm (OPAA), a parallelizable algorithm that estimates probability distributions using functional analytic approach: first, it finds a smooth functional estimate of the…
Local, or short-range, order in disordered alloys is an important and exciting phenomenon which is quantified in electron, X-ray and neutron scattering experiments. It is discussed in many excellent reviews and books, as well as in the…
Computational modelling of materials using machine learning, ML, and historical data has become integral to materials research. The efficiency of computational modelling is strongly affected by the choice of the numerical representation for…
We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap between the spatial distribution of sites belonging to that…
We embed 1-layer QAOA circuits into the larger class of parameterized Instantaneous Quantum Polynomial circuits to produce an improved variational quantum algorithm for solving combinatorial optimization problems. The use of analytic…
The projected oscillator orbitals (pOOs) are localized virtual orbitals constructed by multiplying localized occupied orbitals by harmonics. Following a recent paper by Mussard and \'Angy\'an (Theor Chem Acc 134:1, 2015), further…
Large-scale linear, time-invariant (LTI) dynamical systems are widely used to characterize complicated physical phenomena. We propose a two-stage algorithm to reduce the order of a large-scale LTI system given samples of its transfer…