Computational Materials Science最新文献

{"title":"Molecular dynamics insights into the growth mechanism of PECVD silicon nitride films","authors":"Boqing Tian ,&nbsp;Majiaqi Wu ,&nbsp;Shihe Li ,&nbsp;Lianqiao Yang","doi":"10.1016/j.commatsci.2025.114300","DOIUrl":"10.1016/j.commatsci.2025.114300","url":null,"abstract":"<div><div>Experimental investigation of the growth mechanisms of silicon nitride (SiN_x) thin films is limited by the limitations of conventional characterization techniques and the inherent complexity and high cost of the plasma-enhanced chemical vapor deposition (PECVD) process. Molecular dynamics (MD) simulations provide an efficient and clear solution for this purpose, and are able to reveal the dynamic evolution mechanism during thin film deposition at the atomic scale. In this paper, the growth process of SiN_x thin films prepared by PECVD is systematically analyzed by MD simulations, focusing on the evolution of key characteristics such as film thickness, density, surface roughness (RMS), free volume and intrinsic stress. The simulation results show that the growth of SiN_x films follows a typical Stranski-Krastanov mode. At the early stage of deposition, the films show a Frank-van der Merwe mode with low RMS, uniform density, small free volume and low stress; as the growth process advances, the films change to an Volmer-Weber mode with higher RMS, stabilized density, increased free volume and increased stress. The transformation of this growth mode originates from the dynamic equilibrium mechanism of stress accumulation and release during the deposition process. In addition, the effect of deposition temperature on the growth characteristics of the films was also investigated, and the increase in temperature significantly increased the RMS, density, and stress of the films, but the effect on the overall growth rate was small. This study bridges the gap of experimental characterization and provides a theoretical basis for the design of high-performance SiN_x films.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"261 ","pages":"Article 114300"},"PeriodicalIF":3.3,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263608","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The effect of substitutional and interstitial defects (C, B, O, H) on the electronic structure and optical absorption of a MoS2/h-BN van der Waals heterostructure","authors":"D.A. Timkaeva ,&nbsp;E.V. Morozova ,&nbsp;R.M. Meftakhutdinov ,&nbsp;R.T. Sibatov","doi":"10.1016/j.commatsci.2025.114294","DOIUrl":"10.1016/j.commatsci.2025.114294","url":null,"abstract":"<div><div>Controlling defect type and concentration is essential for manipulating the optoelectronic properties of van der Waals heterostructures to meet specific device requirements. This study uses first-principles calculations to systematically investigate how specific extrinsic defects – namely carbon substitutions and interstitial oxygen, carbon, boron, and hydrogen atoms – alter the properties of a MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/four-layer h-BN heterostructure. Our results quantify defect-induced structural deformations, revealing that carbon substitution for boron causes local compression while other defects induce lattice expansion. Critically, substitutions of boron and nitrogen with carbon, along with interstitial carbon and boron atoms, introduce in-gap electronic states that significantly modify the optical absorption spectrum. These findings establish relationships between defect type and the resulting structural, electronic, and optical changes, providing essential insights for targeted property engineering in van der Waals heterostructures.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"261 ","pages":"Article 114294"},"PeriodicalIF":3.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263609","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimizing wide-spectrum photodetection via vacancy-engineered black phosphorus/ZnX (X = S, Se, Te) van der Waals Heterostructures","authors":"Jian Lv ,&nbsp;Yanfang Zhao ,&nbsp;Wei Ding ,&nbsp;Yuanbin Xiao ,&nbsp;Hao Yuan ,&nbsp;Yuhang Liu","doi":"10.1016/j.commatsci.2025.114295","DOIUrl":"10.1016/j.commatsci.2025.114295","url":null,"abstract":"<div><div>This research systematically investigates the regulatory effects of vacancy engineering on the optoelectronic properties of black phosphorus/ZnX (where X = S, Se, Te) van der Waals heterostructures using density functional theory calculations. By analyzing band structures, density of states, work functions, differential charge densities, and finite-temperature molecular dynamics, we elucidate vacancy-dependent transitions in band alignment (from type I to II and III) and the emergence of vacancy-induced mid-gap states which significantly modulate carrier separation and absorption spectra. By introducing vacancies at specific concentrations (S = 5.56 % in BP/ZnS; P and Se ≈ 2.78 % and 4.17 % in BP/ZnSe; and Zn = 12.5 % in BP/ZnTe), the band alignment and mid-gap states were controlled. Phosphorus and zinc vacancies adjust band offsets and introduce localized levels that extend absorption from the ultraviolet into the visible and near-infrared ranges (150–1200 nm), thereby enhancing the predicted photoresponse and built-in fields. A zinc vacancy reduces the BP/ZnTe bandgap from 0.759 eV to 0.264 eV, and increases the absorption coefficient to ≈ 1.5 × 10^5 cm⁻¹. Ab initio molecular dynamics simulations at 300 K for 8 ps showed no bond breaking or delamination in any of the models. Experimentally, a zinc-deficient growth method can be employed, followed by low-energy irradiation (10–50 keV, fluence of 1 × 10^13 to 1 × 10^15 cm⁻²), subsequent annealing at 150–300 °C, and encapsulation with ALD-Al₂O₃/h-BN are proposed to achieve and stabilize a high vacancy concentration. This work provides theoretical guidance for vacancy-engineered, wide-spectrum photodetectors based on BP/II-VI heterostructures.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"261 ","pages":"Article 114295"},"PeriodicalIF":3.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263646","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vibrational identification of oxygen adsorbed PtX2 (X=S,Se) with large vertical piezoelectricity","authors":"Wei Zhang ,&nbsp;Weixiao Ji","doi":"10.1016/j.commatsci.2025.114298","DOIUrl":"10.1016/j.commatsci.2025.114298","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Among the monolayer transition metal dichalcogenide (TMDC) MX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; family, pristine MX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; with &lt;span&gt;&lt;math&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-phase structures such as PtX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; generally have no piezoelectricity. Though the good surface air-stability of PtX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (X=S,Se) were reported by experiments, the effect of oxygen adsorption on piezoelectricity is unknown. Here, taking PtX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (X=S,Se) as prototype and using the first-principles calculations, the PtX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;@O (X=S,Se), where one side of PtX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; layer are fully adsorbed by O, are identified as piezoelectrics with strong out-of-plane piezoelectricity and large carrier mobility. PtX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;@O are checked to have mechanic, dynamic and thermal stabilities. Unlike PtX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, PtX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;@O possess more Raman-active modes whose Raman-activities and peak positions can be regularly tuned by strain. The predicted electron mobility of PtX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;@O reaches up to an order of magnitude of 10&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; cm&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; V&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;−1&lt;/mi&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; s&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;−1&lt;/mi&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;. Notably, the robust piezoelectricity is realized by the O adsorption. The in-plane(out-of-plane) &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;11&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;31&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;) reaches up to 7.84(1.01) pm/V. The &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;31&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; is an order of magnitude larger than that of other typical MX&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;-based 2D piezoelectrics, including PtSSe, MoSTe, etc. The large vertical piezoelectricity is attributed to the asymmetric charge transfers between the up and down layers which induce large potential-step (&lt;span&gt;&lt;math&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;V). The trend of &lt;span&gt;&lt;math&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;V generally coincides with that of &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;e&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;31&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;d&lt;/","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"261 ","pages":"Article 114298"},"PeriodicalIF":3.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145264056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparison of derivative-free and gradient-based minimization for multi-objective compositional design of shape memory alloys","authors":"S. Josyula,&nbsp;Y. Noiman,&nbsp;E.J. Payton,&nbsp;T. Giovannelli","doi":"10.1016/j.commatsci.2025.114297","DOIUrl":"10.1016/j.commatsci.2025.114297","url":null,"abstract":"<div><div>Designing shape memory alloys (SMAs) that meet performance targets while remaining affordable and sustainable is a complex challenge. In this work, we focus on optimizing SMA compositions to achieve an arbitrary target martensitic start temperature (Ms) while minimizing cost. To do this, we use machine learning models as surrogate predictors and apply numerical optimization methods to search for suitable alloy combinations. We trained two types of machine learning models, a tree-based ensemble and a neural network, using a dataset of experimentally characterized alloys and physics-informed features. The tree-based model was used with a derivative-free optimizer (COBYLA), while the neural network, which provides gradient information, was paired with a gradient-based optimizer (TRUST-CONSTR). Our results show that while both models predict Ms with similar accuracy, the optimizer paired with the neural network finds better solutions more consistently. COBYLA often converged to suboptimal results, especially when the starting guess was far from the target. The TRUST-CONSTR method showed more stable behavior and was better at reaching alloy compositions that met both objectives. This study demonstrates a practical approach to exploring new SMA compositions by combining physics-informed data, machine learning models, and optimization algorithms. Although the scale of our dataset is smaller than simulation-based efforts, the use of experimental data improves the reliability of the predictions. The approach can be extended to other materials where design trade-offs must be made with limited data.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"261 ","pages":"Article 114297"},"PeriodicalIF":3.3,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263645","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Closer-to-experiment DFT simulation of linear and nonlinear optical properties of MeB4O7 crystals (Me = Sr, Pb, Sn)","authors":"Svetlana N. Krylova ,&nbsp;Aleksandr S. Aleksandrovsky","doi":"10.1016/j.commatsci.2025.114306","DOIUrl":"10.1016/j.commatsci.2025.114306","url":null,"abstract":"<div><div>The improved criterion of agreement between ab initio simulation and experiment is tested forthe case of bandgaps in strontium and lead tetraborate. Instead of extracting the bandgap from the band structure diagram, we have compared calculated transmission/absorption spectra with experimental ones, obtaining excellent agreement in case of PBO and fair agreement in case of SBO. Certain disagreement in case of SBO can be ascribed to the contribution of indirect interband transitions. More probably, this disagreement indicates the presence of impurities and stresses the necessity of further improvement of crystal growth technology. The nonlinear optical coefficients of SBO are shown to originate from boron‑oxygen network while those of PBO and and β-SnB₄O₇ originate from metal ions with their lone pair electrons.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"261 ","pages":"Article 114306"},"PeriodicalIF":3.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phonon density of states of magnetite (Fe3O4) nanoparticles via molecular dynamics simulations","authors":"Pablo Galaviz ,&nbsp;Kyle A. Portwin ,&nbsp;Dehong Yu ,&nbsp;Kirrily C. Rule ,&nbsp;David L. Cortie ,&nbsp;Zhenxiang Cheng","doi":"10.1016/j.commatsci.2025.114293","DOIUrl":"10.1016/j.commatsci.2025.114293","url":null,"abstract":"<div><div>This study presents a comprehensive computational investigation of magnetite nanoparticles, systematically evaluating a range of force fields against experimental results. We analyze the influence of particle size, temperature, and surface-adsorbed water molecules on the structural and dynamic properties of the nanoparticles. We performed classical molecular dynamics simulations of nanoparticles and bulk magnetite and utilized density functional theory calculations for bulk magnetite for comparison. Our results reveal that nanoparticle size and the presence of adsorbed water molecules have a pronounced impact on the vibrational density of states. Specifically, as the nanoparticle size is decreased, phonon modes exhibit significant broadening and softening, which is attributable to reduced phonon lifetimes resulting from enhanced boundary scattering. The incorporation of water further broadens the density of states and extends the spectra to higher energy regions. Temperature variations result in a slight broadening and softening of the phonon density of states, particularly in the oxygen-dominated region, which is attributed to phonon anharmonicity. Our results close a gap by providing a systematic phonon density of states study on magnetite nanoparticles and outline a reusable framework for characterizing similar nanomaterials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"261 ","pages":"Article 114293"},"PeriodicalIF":3.3,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263607","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Annihilation process of a diagonally arranged dislocation pair in graphene: density-functional tight-binding molecular dynamics and first-principles studies","authors":"Yasuhito Ohta","doi":"10.1016/j.commatsci.2025.114301","DOIUrl":"10.1016/j.commatsci.2025.114301","url":null,"abstract":"<div><div>The annihilation process of a dislocation pair in graphene is investigated using quantum mechanical molecular dynamics simulations based on the density-functional tight-binding method. First-principles calculations are performed to analyze the energetics, bonding states, and reaction pathways of key structures. The results demonstrate that local distortion of the graphene lattice originating from thermal disorder can induce primary chemical events, such as bond rotation and C₂ elimination, through close proximity of the second-nearest-neighbor atoms to each other. This process results in the formation and migration of 5–7 pairs. The final intermediates before complete dislocation annihilation tend to be two 5–7 pairs fused together. These intermediates include the Stone–Wales and inverse Stone–Wales defects, as well as an assembly of two head-to-head 5–7 pairs. Furthermore, graphene containing a pair of dislocations switches between antisymmetric forms with respect to out-of-plane deformation via a symmetric intermediate form. These findings are expected to contribute to the development of defect engineering in graphene-based nanomaterials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"261 ","pages":"Article 114301"},"PeriodicalIF":3.3,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263648","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Uncovering magnetic phases with synthetic data and physics-informed training","authors":"A. Medina ,&nbsp;M. Arlego ,&nbsp;C.A. Lamas","doi":"10.1016/j.commatsci.2025.114271","DOIUrl":"10.1016/j.commatsci.2025.114271","url":null,"abstract":"<div><div>We investigate the efficient learning of magnetic phases using artificial neural networks trained on synthetic data, combining computational simplicity with physics-informed strategies. Focusing on the diluted Ising model, which lacks an exact analytical solution, we explore two complementary approaches: a supervised classification using simple dense neural networks, and an unsupervised detection of phase transitions using convolutional autoencoders trained solely on idealized spin configurations.</div><div>To enhance model performance, we incorporate two key forms of physics-informed guidance. First, we exploit architectural biases which preferentially amplify features related to symmetry breaking. Second, we include training configurations that explicitly break <span><math><msub><mrow><mi>Z</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> symmetry, reinforcing the network’s ability to detect ordered phases. These mechanisms, acting in tandem, increase the network’s sensitivity to phase structure even in the absence of explicit labels. We validate the machine learning predictions through comparison with direct numerical estimates of critical temperatures and percolation thresholds.</div><div>Our results show that synthetic, structured, and computationally efficient training schemes can reveal physically meaningful phase boundaries, even in complex systems. This framework offers a low-cost and robust alternative to conventional methods, with potential applications in broader condensed matter and statistical physics contexts.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"261 ","pages":"Article 114271"},"PeriodicalIF":3.3,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Density functional theory study of the migration kinetics of Na+, Ca2+ and Y3+ hydrated ions under electric field","authors":"Lunyu Yao ,&nbsp;Jin Chen ,&nbsp;Baolin Ke ,&nbsp;Song Mao ,&nbsp;Dongmei Zhang ,&nbsp;Fang Wu","doi":"10.1016/j.commatsci.2025.114292","DOIUrl":"10.1016/j.commatsci.2025.114292","url":null,"abstract":"<div><div>The migration of hydrated ions under electric field is very common in industrial production and its kinetic process is crucial for the recycling of ionized rare earth under electric field. In this paper, kinetic calculation method based on DFT was used to construct the migration configuration of Na⁺, Ca²⁺ and Y³⁺ hydrated ions under electric field, and the effects of electric field intensity, ionic charge, temperature and hydration number on the migration kinetics of hydrated ions under electric field were studied. The results indicate that the electric field can change the configuration and H-O-H bond angle direction of water molecules. At low hydration number, the electric field promotes the migration of yttrium hydrate ions more significantly than that of calcium and sodium ions, which is one of the important reasons that electric field can be used to enhance the separation of yttrium hydrate ions from calcium and sodium hydrate ions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"261 ","pages":"Article 114292"},"PeriodicalIF":3.3,"publicationDate":"2025-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263649","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}