Zobrazeno 1 - 10
of 19 374
pro vyhledávání: '"CLUSTER-EXPANSION"'
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ descriptor-constrain
Externí odkaz:
http://arxiv.org/abs/2411.04062
Autor:
Rottler, Joerg, Ortner, Christoph
We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atomic environment. Body-orderd linear classifiers are constructed that di
Externí odkaz:
http://arxiv.org/abs/2410.03216
In this study, we assess the effectiveness and robustness of the recently proposed $T'$-expansion scheme for expanding the equation of state of strongly interacting matter to finite density, by comparing its performance relative to the conventional T
Externí odkaz:
http://arxiv.org/abs/2408.04588
Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) framework have recently shown promising performance for this purpose. He
Externí odkaz:
http://arxiv.org/abs/2408.00656
Short-range order (SRO) alters the mechanical properties of technologically relevant structural materials such as medium/high entropy alloys and austenitic stainless steels. In this study, we present a generalized spin cluster expansion (CE) model an
Externí odkaz:
http://arxiv.org/abs/2405.04423
Autor:
Bienvenu, Baptiste, Todorova, Mira, Neugebauer, Jörg, Raabe, Dierk, Mrovec, Matous, Lysogorskiy, Yury, Drautz, Ralf
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time scales, one requires a physically justified interatomic potential which i
Externí odkaz:
http://arxiv.org/abs/2407.13903
The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu-W nano-multilayers combine the
Externí odkaz:
http://arxiv.org/abs/2407.00946
Autor:
Zhang, Yujing, Han, Zhong-Kang, Zhu, Beien, Hu, Xiaojuan, Troppenz, Maria, Riga-monti, Santiago, Li, Hui, Draxl, Claudia, Ganduglia-Pirovano, M. Verónica, Gao, Yi
Oxygen vacancies (VO's) are of paramount importance in influencing the properties and applications of ceria (CeO2). Yet, comprehending the distribution and nature of the VO's poses a significant challenge due to the vast number of electronic configur
Externí odkaz:
http://arxiv.org/abs/2406.15956
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice phases and uti
Externí odkaz:
http://arxiv.org/abs/2406.14306
We devise a calculation scheme using \textit{ab initio} tight-binding Hamiltonians to evaluate biquadratic magnetic interactions. This approach relies on the spin cluster expansion combined with the disordered local moment (DLM) method, originally de
Externí odkaz:
http://arxiv.org/abs/2405.04369