Advanced Theory and Simulations最新文献

{"title":"Machine Learning for Second- and Third-Harmonic Generation: Benchmarks, Challenges, and a Roadmap for Data-Driven Photonic Materials","authors":"Masoumeh Shokati Mojdehi,&nbsp;Ramin Khezri","doi":"10.1002/adts.70500","DOIUrl":"10.1002/adts.70500","url":null,"abstract":"<div>\u0000 \u0000 <p>Nonlinear optical (NLO) processes, particularly second- and third-harmonic generation (SHG and THG), are central to modern photonics, enabling frequency conversion, ultrafast signal processing, and nonlinear imaging technologies. The discovery and optimization of efficient NLO materials remain challenging due to the complex interplay between structural symmetry, electronic band structure, and higher-order light-matter interactions, as well as the high cost and limited scalability of conventional experimental and computational approaches. Machine learning (ML) is increasingly adopted as a complementary framework to accelerate the prediction, screening, and inverse design of nonlinear susceptibilities. However, existing efforts remain fragmented, often limited to χ⁽²⁾-dominated systems, constrained material classes, and non-standardized benchmarking practices, while higher-order nonlinearities such as χ⁽³⁾ remain underexplored. In this review, ML methodologies applied to SHG and THG are critically synthesized, with emphasis on descriptor design, dataset construction, model architectures, performance evaluation, and uncertainty quantification. Key challenges, including data scarcity, dataset heterogeneity, limited transferability, and insufficient incorporation of physical constraints, are systematically analyzed. Benchmarking considerations are discussed, and a roadmap for physics-informed and uncertainty-aware ML frameworks is outlined to support reproducible and scalable discovery of advanced NLO materials.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148687998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simulation-Based Performance Analysis of Roadheader Picks Considering Environmental Characteristics and Motion Trajectories","authors":"Chengan Hong,&nbsp;Jian Qi,&nbsp;Jie Hu,&nbsp;Jin Qi,&nbsp;Yuliang Shen,&nbsp;Shuo Zhang,&nbsp;Jing Guo,&nbsp;Guo-Niu Zhu","doi":"10.1002/adts.202502257","DOIUrl":"10.1002/adts.202502257","url":null,"abstract":"<div>\u0000 \u0000 <p>Boom-type roadheaders face a trade-off between cutting efficiency and component degradation, requiring precise performance evaluation of picks. To address high tunneling experiment costs and limitations of conventional simulations in rock modeling and motion reproduction, a performance analysis framework is developed via co-simulation based on Multibody Dynamics and the Discrete Element Method. This framework integrates three methodological contributions: (1) a reusable parametric simulation platform is constructed to resolve the complex “environment-motion” coupling, realizing a parameter mapping method that accurately associates macroscopic rock properties and actual motion trajectories with simulation boundary conditions; (2) oriented toward the cost-effective cutting mode, this study evaluates the performance of picks under the typical “S-shaped” path, specifically assessing the rock-breaking rate, load strength, and wear rate; (3) a component decoupling strategy and motion path segmentation are implemented to systematically analyze 25 distinct performance indicators of picks. Consequently, utilizing the enhanced Latin Hypercube Sampling (LHS) and Partial Dependence Plots (PDP) to conduct batch simulations, this study rigorously investigates the performance evolution laws, degradation mechanisms, and key influencing factors across different cutting phases. This work provides a rigorous workflow for tunneling equipment optimization, especially for the development of high-fidelity digital twins.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148675250","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrogen Storage Properties of XFe3H8 Hydrides: A First-Principles Study","authors":"Wasif Abu Dujana,&nbsp;Md Saiduzzaman,&nbsp;Tasdid Bin Kabir,&nbsp;Tahani Mohammed Alrosaa,&nbsp;Reda A. Haggam,&nbsp;Raghad Radi Al Rasheed,&nbsp;Amani Mubarak Al-Farhan,&nbsp;Zakia Hassan Alhashem,&nbsp;Mohammed Albossed,&nbsp;Shima Sadaf,&nbsp;Mir Waqas Alam,&nbsp;Noureddine Elboughdiri","doi":"10.1002/adts.70490","DOIUrl":"10.1002/adts.70490","url":null,"abstract":"<div>\u0000 \u0000 <p>The current work provides the first-principles exploration of the XFe₃H₈ (X = Li, Na, K, and Rb) perovskite hydrides series. The negative formation energies confirm the thermodynamic stability of the entire XFe₃H₈ series. Electronic band structures and density of states (DOS) analyses reveal the metallic nature of all compounds for both GGA and HSE06 functionals. The dynamic stability is confirmed by the positive phonon curves. Elastic constants satisfy Born stability criteria, with mechanical analysis indicating that all four hydrides show ductile behavior that suggest potential use of the compounds in flexible devices. The XFe₃H₈ (X = Li, Na, K, and Rb) hydrides' exhibit gravimetric H₂ storage capacities of 4.42, 4.06, 3.76, and 3.09 wt.%, respectively demonstrating that LiFe₃H₈ provides the highest capacity and superior performance in the series. The resulting volumetric H₂ storage capacities are 207.92, 187.98, 167.09, and 156.11 gH₂/L respectively for XFe₃H₈ (X = Li, Na, K, and Rb) hydrides.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148687774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An Iterative Sumudu Transform Technique for a Fractional Chemotactic Interaction Process of Cellular Slime Mold","authors":"Neha Kalyan,&nbsp;Sanjeev Ahuja,&nbsp;Amit Prakash","doi":"10.1002/adts.70503","DOIUrl":"10.1002/adts.70503","url":null,"abstract":"<div>\u0000 \u0000 <p>In this article, we employ a hybrid methodology, ISTT by combining the “Sumudu transform” and the “Gejji–Jafari iterative technique” to obtain an approximate series solution of the fractional nonlinear Keller–Segel equation. The method is applied to three examples with different sensitivity functions and the obtained solutions are presented through graphical visualizations. The obtained results are compared with those reported by existing methods. In addition, the convergence behavior of the proposed method is discussed through the consecutive errors. The results show that ISTT provides a simple iterative approach for obtaining approximate solutions of nonlinear coupled fractional differential equations.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148674996","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the Potential of CsGeI3 Photovoltaics: Simulation Based Investigation for Optimal Device Configuration and Efficiency","authors":"Roopam,&nbsp;Jyoteesh Malhotra,&nbsp;Jaya Madan,&nbsp;Rahul Pandey","doi":"10.1002/adts.70491","DOIUrl":"https://doi.org/10.1002/adts.70491","url":null,"abstract":"<div>\u0000 \u0000 <p>For generating lead-free photovoltaic devices, CsGeI₃ appears as a good alternative because they show significant benefits in terms of materials and also provides environmental compatibility. It focuses on increasing stability and removing toxicity from Perovskite solar cell (PSC) while introducing an inexpensive electron transport layer (ETL) material, n-TiO2. Subsequently, an intrinsic-CsGeI₃ absorber layer based on FTO/n-TiO₂/i-CsGeI₃/p-CsGeI₃/Au is proposed, which is economical for solar cell production. For performance analysis and modeling, the SCAPS-1D simulator has been used. Therefore, an innovative solar-cell device based on inorganic material CsGeI₃ is implemented. Simulating with the <i>p</i>-type of CsGeI₃ doped hole transport layer (HTL) material, accomplishing optimal device configurations, yielding a power conversion efficiency (PCE) of 11.07%, along with short circuit current density (J_sc) of 21.06 mA/cm², a fill factor (FF) of 65.15%, and an open circuit voltage (V_oc) of 0.81 volts for the configuration of FTO/n-TiO₂/i-CsGeI₃/p-CsGeI₃/Au.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148752481","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Physical Origin of Ultralow Lattice Thermal Conductivity in Strongly Anharmonic Thermoelectric Materials Na2CdSe and Na2HgSe","authors":"Arslan Zulfiqar,&nbsp;Muhammad Saqib Arslan,&nbsp;Farooq Ahmad","doi":"10.1002/adts.70504","DOIUrl":"https://doi.org/10.1002/adts.70504","url":null,"abstract":"<div>\u0000 \u0000 <p>Extremely low lattice thermal conductivity is a decisive condition for the development of high-efficiency thermoelectric materials that can convert waste heat to electrical power. By means of first-principles calculations in conjunction with the Boltzmann transport theory, we have carried out a systematic study of structural and thermoelectric properties of Na₂CdSe and Na₂HgSe, especially focusing on their low lattice thermal conductivity and its origin. Besides the thermoelectric transport, the electronic and 3D mechanical properties have also been studied. Both compounds show extremely low room-temperature lattice thermal conductivity of 0.31 Wm⁻¹K⁻¹ for Na₂CdSe and 2.32 Wm⁻¹K⁻¹ for Na₂HgSe. Detailed studies of cumulative thermal conductivities, phonon mean free paths, Grüneisen parameter, group velocity, phonon lifetime, and scattering rates show that the ultralow thermal transport mainly originates from low phonon group velocities, short mean free paths, as well as small phonon lifetimes. HSE06 calculations show that Na₂CdSe and Na₂Hg Se possess direct bandgap of 0.32 and 0.67 eV, respectively. Both materials have excellent thermoelectric performance, exhibiting maximum ZT values of 1.62 for Na₂CdSe and 1.23 for Na₂HgSe at 460 and 800 K, respectively. These results demonstrate that Na₂CdSe and Na₂HgSe are promising for efficient thermoelectric energy conversion with intrinsically low lattice thermal conductivity.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148617380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Direction-of-Arrival Estimation Method for Space-Time Coding Metasurfaces Based on Harmonic-Domain Complex Correlation","authors":"Baojun Chen,&nbsp;Zhongzheng Geng,&nbsp;Zhenglin Yuan,&nbsp;Jie Zhang,&nbsp;Yanjie Ju","doi":"10.1002/adts.70496","DOIUrl":"https://doi.org/10.1002/adts.70496","url":null,"abstract":"<div>\u0000 \u0000 <p>Space-Time Coding Digital Metasurfaces (STCDM) generate multiple harmonic components under electromagnetic illumination, offering additional degrees of freedom for wave sensing. Based on space-time coding metasurfaces, this paper proposes a harmonic-domain direction-of-arrival (DOA) estimation method based on complex correlation. By jointly utilizing the amplitude and phase of modulation harmonics, a harmonic fingerprint vector is constructed for each incident direction, and a precomputed angle database is established over the entire angular space. DOA estimation is achieved by maximizing the complex correlation between the observed harmonic vector and database entries. Unlike conventional subspace-based methods, the proposed approach avoids covariance matrix estimation and eigenvalue decomposition, enabling accurate DOA estimation under single-snapshot conditions. The unified complex-vector framework enhances angular resolution and noise robustness compared to methods using only amplitude or phase information. Simulation results demonstrate that high estimation accuracy is maintained even at low SNR, achieving an RMSE of 0.11° at −10 dB. This method provides a simple and effective solution for harmonic-domain DOA estimation in STCDM systems.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148617378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"From Electrons to Energy Conversion: A First-Principles Study of NbYAl (Y = Ni, Pd, and Pt) Half-Heusler Thermoelectrics","authors":"Beenaben S S,&nbsp;Srinivasan Manickam,&nbsp;Radha Sankararajan,&nbsp;Klinton Brito K","doi":"10.1002/adts.70499","DOIUrl":"https://doi.org/10.1002/adts.70499","url":null,"abstract":"<div>\u0000 \u0000 <p>An  ab initio investigation of the structural, mechanical, electronic, and thermoelectric properties of Nb-based half-Heusler alloys NbYAl (Y = Ni, Pd, and Pt) is presented for high-temperature energy conversion applications. Total energy optimization confirms that all NbYAl alloys crystallize in the thermodynamically stable half-Heusler structure. All compounds crystallize in the stable Y3-type half-Heusler structure and satisfy mechanical stability criteria, exhibiting ductile behavior. Electronic structure calculations reveal direct band gaps at the X point with band gap values of 0, 0.017, and 0.133 eV for NbNiAl, NbPdAl, and NbPtAl, respectively. Thermoelectric transport properties are evaluated using Boltzmann transport theory within the constant relaxation time approximation over the temperature range of 100–1200 K. The NbPtAl alloy exhibits superior p-type thermoelectric performance with a maximum ZT ∼0.70 at 1200 K, attributed to its large Seebeck coefficient, high power factor, and reduced lattice thermal conductivity. NbNiAl and NbPdAl shows the lower thermoelectric performance comparing to NbPtAl half-Heusler alloy. These results highlight NbYAl alloys as promising candidates for high-temperature thermoelectric applications.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148617036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chloride-Induced Descriptor Shift in the Oxygen Evolution Reaction on Metal-Doped Cobalt Phosphides: A First-Principles Study","authors":"Meena Rittiruam,&nbsp;Riri Jonuarti,&nbsp;Siti Zulaehah","doi":"10.1002/adts.70498","DOIUrl":"https://doi.org/10.1002/adts.70498","url":null,"abstract":"<div>\u0000 \u0000 <p>Seawater electrolysis is a promising route for sustainable hydrogen production but is challenged by chloride-induced performance loss at the anode. Density functional theory calculations were employed to investigate the oxygen evolution reaction (OER) on metal-doped cobalt phosphide surfaces under chloride-containing environments. Competitive adsorption between *OH and *Cl was examined on CoP (011) and (211) facets to evaluate surface selectivity. The results indicate a thermodynamic preference for oxygen intermediates, particularly on the (211) surface, which suppresses chloride adsorption. On clean surfaces, OER activity follows conventional scaling relations where ΔG(*OOH)−ΔG(*O) governs the activity trend. In contrast, the presence of adsorbed chloride perturbs surface energetics and shifts the governing descriptor toward ΔG(*OH), suggesting a chloride-induced modification of the OER reaction landscape. Dopant elements modulate the d-band center and surface charge, influencing both catalytic activity and chloride tolerance. These findings highlight the limitations of clean-surface descriptors and provide theoretical insight into catalyst behavior under chloride-containing environments relevant to seawater electrolysis.</p>\u0000 </div>","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148616598","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrogen Storage Performance of XBeH3 (X = Mg, Ca, Sr) Hydrides: Insights From DFT and AIMD Simulations","authors":"H. Kerrai,&nbsp;E.M. Jalal,&nbsp;S. Elhadfi,&nbsp;J. Chenouf,&nbsp;O. Mennaoui,&nbsp;A. Ait M'hid,&nbsp;S. Mokhliss,&nbsp;R. El Mrabet,&nbsp;A. El Fadl","doi":"10.1002/adts.70497","DOIUrl":"https://doi.org/10.1002/adts.70497","url":null,"abstract":"&lt;div&gt;\u0000 \u0000 &lt;p&gt;Hydrogen storage remains a key challenge for the development of clean and sustainable energy technologies. In this work, the structural stability, electronic behavior, thermodynamic properties, and hydrogen storage performance of cubic &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;XBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm XBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; hydrides, where X = Mg, Ca, and Sr, are investigated using first-principles calculations and ab initio molecular dynamics simulations. The optimized structures show negative formation energies, while phonon dispersion calculations confirm the dynamical stability of all three compounds. The thermal behavior was further examined by AIMD simulations, which show no structural degradation at 300 K. The electronic calculations reveal that all three compounds are metallic, a feature that could facilitate electronic charge redistribution during hydrogen absorption and desorption. &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;MgBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm MgBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;CaBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm CaBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, and &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;SrBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm SrBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; exhibit gravimetric hydrogen capacities of 8.32, 5.80, and 3.03 wt%, respectively. The estimated desorption temperatures are 516.75 K for &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;MgBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm MgBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, 376.40 K for &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;CaBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm CaBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;, and 258.37 K for &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;SrBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm SrBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt;. On this basis, &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;semantics&gt;\u0000 &lt;msub&gt;\u0000 &lt;mi&gt;MgBeH&lt;/mi&gt;\u0000 &lt;mn&gt;3&lt;/mn&gt;\u0000 &lt;/msub&gt;\u0000 &lt;annotation&gt;${rm MgBeH}_3$&lt;/annotation&gt;\u0000 &lt;/semantics&gt;&lt;/math&gt; stands out as the most promising member of the series, although","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"9 8","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148616601","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}