Computational Condensed Matter最新文献

{"title":"Screening the doping effect on structural, tuning band, mechanical, dynamical stability, magnetoelectric and optical responses of halide double perovskites Cs2XInCl6 (X=Ag, Na) for next generation spintronic and optoelectronic devices","authors":"Abid Ali ,&nbsp;Abdul Waheed Anwar ,&nbsp;Tehreem Fatima ,&nbsp;Sagheer Ahmad ,&nbsp;Muhammad Moin ,&nbsp;Shahid Ali ,&nbsp;Sumiya Shaheen ,&nbsp;Umer Javed","doi":"10.1016/j.cocom.2026.e01205","DOIUrl":"10.1016/j.cocom.2026.e01205","url":null,"abstract":"<div><div>In this study, structural, optical, electronic, thermodynamic, mechanical, dynamical, magnetoelectric, and band-tuning properties of halide double perovskites Cs₂XInCl₆ (X = Ag, Na) and their doped derivatives are comprehensively studied using DFT. The electronic structure was significantly altered by In-site doping with 0.25 % - Fe, Cr, and Co. This resulted in a reduction of the band gap from 2.93 eV (pure Cs₂NaInCl₆) to 1.91 eV, 1.45 eV, and 1.03 eV–0.73 eV (Co-doped Cs₂AgInCl₆), respectively. A direct band gap was observed in all compositions. The calculated formation and Gibbs free energies, along with the octahedra and tolerance factor, confirm strong structural and thermodynamic stability, further supported by the phonon spectra, which display only positive frequencies. Temperature-dependent entropy, enthalpy, and heat capacity are studied using the quasi-harmonic Debye model, and elastic constants confirm mechanical stability. The spin-polarized DOS reveals notable spin alpha and spin beta asymmetry, confirming ferromagnetism in doped Cs₂XInCl₆, while optical analysis indicates strong UV absorption across 0–30eV through dielectric, refractive index, and energy loss spectra. Cs₂XInCl₆ (X = Na, Ag) and its doped variants exhibit great potential for next-generation spintronic and optoelectronic devices due to their combined mechanical durability and structural stability.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01205"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Assessing the optoelectronic and thermoelectric viability of lead-free double perovskites: A comparative DFT study of Cs/Rb-Ag-Sb and Cs-Li-In variants","authors":"Anirbun Paul Arko ,&nbsp;Boshir Ahammed ,&nbsp;A.K.M Mahamudul Hasan Sohag ,&nbsp;Dipannita Basak ,&nbsp;Tanvir Ahmed ,&nbsp;Md Abdur Razzaq","doi":"10.1016/j.cocom.2026.e01251","DOIUrl":"10.1016/j.cocom.2026.e01251","url":null,"abstract":"<div><div>This study systematically investigates the structural, optoelectronic, and thermoelectric properties of lead-free double perovskites Cs₂AgSbCl₆, Cs₂LiInBr₆, and Rb₂AgSbCl₆ using density functional theory (DFT). While individual studies exist, this work uniquely addresses the lack of a unified computational framework to evaluate the trade-offs between Ag-Sb and Li-In-based mechanisms. Structural stability is confirmed via formation energies, tolerance factors, and phonon spectra, with all compounds exhibiting mechanical ductility. Using the HSE06 hybrid functional, we identify a distinct optoelectronic divergence: the Ag-Sb variants possess indirect band gaps suitable for visible light absorption, whereas Cs₂LiInBr₆ exhibits a direct band gap optimized for UV detection. Thermoelectrically, Cs₂AgSbCl₆ demonstrates the highest electronic figure of merit (ZT_e <span><math><mrow><mo>≈</mo></mrow></math></span> 0.77 at 300 K), outperforming the Rb-analogue due to more favorable thermal transport characteristics. Additionally, thermodynamic analysis identifies Cs₂LiInBr₆ as having superior heat capacity and stability. A key limitation of this study is its purely theoretical nature; thus, while our results predict high efficiency, experimental synthesis is required to validate these findings for practical device integration. Overall, the results demonstrate that Cs-based variants offer superior multifunctional potential compared to Rb-based counterparts, highlighting a distinct trade-off between the thermoelectric efficiency of Ag-Sb variants and the direct-gap optical performance of the Li-In variant for next-generation energy harvesting.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01251"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188257","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Gallium triphosphide GaP3 monolayer: A potential anode material for alkali-metal ion (Li+, Na+, and K+) batteries","authors":"Hamza Rghioui ,&nbsp;Mohamed Said Zyane ,&nbsp;Anass Sibari ,&nbsp;Mustapha Diani ,&nbsp;Adil Marjaoui ,&nbsp;Mohamed Zanouni","doi":"10.1016/j.cocom.2025.e01194","DOIUrl":"10.1016/j.cocom.2025.e01194","url":null,"abstract":"<div><div>The future of rechargeable alkali metal-ion batteries (AMIBs) relies heavily on the strategic development of high-performance anode materials that boast superior electrochemical properties. The extraordinary storage capacity and specific structural benefits of two-dimensional (2D) materials are gaining popularity as prospective potential for enhanced electrode materials in electrochemical storage. This research explores the applicability of the GaP₃ monolayer as an anode material for alkali metal-ion batteries (Li/Na/K) through a comprehensive analysis utilizing first-principles calculations. The GaP₃ monolayer possesses remarkable dynamic stability, as evidenced by the absence of imaginary frequencies in its phonon dispersion spectrum. Furthermore, our findings exhibit that the adsorption of alkali metal ions in the GaP₃ monolayer causes a change in state from semiconducting to metallic, improving its electrical conductivity. The GaP₃ monolayer is highly promising anode material for AMIBs, capable of accommodating six layers of alkali metal ions such as lithium (Li), sodium (Na), and potassium (K). It boasts a theoretical specific capacity of 988.69 mAhg⁻¹, which positions it competitively among advanced battery materials. Additionally, the monolayer exhibits notable diffusion characteristics, with energy barriers of 0.56 eV for Li, 0.39 eV for Na, and 0.20 eV for K ions, indicating effective charging and discharging processes. These properties suggest that GaP₃ is well-suited for use in AMIB applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01194"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145737260","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical predictions of structural, elastic, and electronic properties of γ-CsSn(I1-xBrx)3 using first-principles calculations","authors":"Chuan-Zhen Zhao,&nbsp;Tai-Ning Xu","doi":"10.1016/j.cocom.2026.e01216","DOIUrl":"10.1016/j.cocom.2026.e01216","url":null,"abstract":"<div><div>The structural, elastic, and electronic properties of γ-CsSn(I_1-xBr_x)₃ are explored using first-principles calculations. Our study reveals that increasing Br content reduces the lattice constant and the cohesive energy. Phonon dispersion analysis indicates that this alloy remains stable across the whole composition range. Both 2D and 3D visualizations demonstrate that the Young's modulus and the shear modulus are anisotropic. The ductility of γ-CsSn(I_1-xBr_x)₃ suggests its potential application in the flexible electronic devices. Our study also reveals that the TB-mBJ@PBE method can predict the electronic properties of γ-CsSn(I_1-xBr_x)₃ accurately. The bowing parameter for the bandgap is 0.13eV. Because of the ascending of the conduction band minimum (CBM) and the descending of the valence band maximum (VBM), the bandgap is enlarged. The ascending of the CBM is owing to the enhanced total <span><math><mrow><mi>p</mi><mo>−</mo><mi>p</mi></mrow></math></span> orbitals coupling interaction while the descending of the VBM is due to two factors. One is that the Br-4p orbital is lower than the I-5p orbital. The other is the enhanced total <span><math><mrow><mi>p</mi><mo>−</mo><mi>p</mi></mrow></math></span> orbitals coupling interaction. Besides, our finding shows that the magnetic moments of γ-CsSn(I_1-xBr_x)₃ are zero. It may be that incorporating rare earth elements or transition metal elements in γ-CsSn(I_1-xBr_x)₃ can improve its magnetic moments.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01216"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145976796","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational design of stable and high-performance Zintl phases X2ZrN2 (X = Li, Na, K, Rb) for high-temperature thermoelectric energy conversion","authors":"Łukasz Szeleszczuk ,&nbsp;Katarzyna Mądra-Gackowska ,&nbsp;Marcin Gackowski","doi":"10.1016/j.cocom.2026.e01231","DOIUrl":"10.1016/j.cocom.2026.e01231","url":null,"abstract":"<div><div>The thermoelectric, thermal, structural, mechanical and electronic properties of the <em>X</em>₂ZrN₂ (<em>X</em> = Li, Na, K, Rb) Zintl phases were studied systematically by using the first-principles density functional theory (DFT). All the compounds are crystallized in P3m1 space group and exhibit negative formation energy, which proves their thermodynamic stability. Semiconducting behavior with a band gap of 2.44 eV (Li₂ZrN₂), 2.42 eV (Na₂ZrN₂), 1.71 eV (K₂ZrN₂), and 1.26 eV (Rb₂ZrN₂) has been observed in electronic structure calculations by the HSE06 hybrid functional. Density of states analysis reveals strong hybridization between Zr-4d and N-2p orbitals, indicating a mixed covalent-ionic bonding character. Calculations of elastic constant identify mechanical stability, bulk, shear and Young's moduli gradually decrease from Li₂ZrN₂ to Rb₂ZrN₂, whereas ductility rises through the series. Thermal analysis indicates that Debye and melting temperatures drop to Li₂ZrN₂ (<em>θ</em>_<em>D</em> = 855 K, <em>T</em>_<em>m</em> = 1614 K) and Rb₂ZrN₂ (<em>θ</em>_<em>D</em> = 357 K, <em>T</em>_<em>m</em> = 776 K), with reduced minimum thermal conductivity (1.823–0.626 W m⁻¹ K⁻¹), which indicate lattice softening and thermal barrier applications. The thermoelectric performance is primarily governed by p-type conduction, with Rb₂ZrN₂ exhibiting the highest figure of merit (0.94 at 300 K and 1.68 at 1000 K) owing to its low lattice thermal conductivity and enhanced phonon scattering. The phonon dispersion spectra confirm the dynamical stability of the compounds, as no imaginary frequencies are observed. These findings establish Rb₂ZrN₂ an attractive thermoelectric candidate and the <em>X</em>₂ZrN₂ series a structurally, mechanically, and thermally stable family of Zintl phases suitable for high-temperature energy conversion applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01231"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146077578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigation of structural, electronic, elastic, and thermoelectric properties of cubic XPbI3 (X = NH4, AsH4, SbH4, and PH4)","authors":"Rafique Azam ,&nbsp;Syed Muhammad Hammad Naeem ,&nbsp;Saira Sardar","doi":"10.1016/j.cocom.2026.e01214","DOIUrl":"10.1016/j.cocom.2026.e01214","url":null,"abstract":"<div><div>The hybrid perovskites are attracting a lot of attention in this category regarding the possibilities to tune their physical properties and their future implementation across energy applications. Nominal worthy lead perovskite is another material that is promising as a solar cell and thermoelectric device. Yet, the relation of properties of structure in the cation-substituted lead iodide perovskites remains to be well comprehended, in particular mechanical stability and thermoelectrical conductivity. In this case, we present a systematic analysis of NH<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>PbI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, PH<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>PbI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, AsH<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>PbI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, and SbH<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>PbI<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, composed of the first-principles density functional theory by Quantum ESPRESSO. Structural, electronic, mechanical, thermal, and transport properties were determined using the PBE-GGA functional and BoltzTraP code. All these can be found in the form of a stable cubic crystal structure with a lattice constant that lies in the range of 6.365 to 6.461 Å. The values of the direct band gaps lie between 1.42 and 1.60 eV, which can be taken as proof of good visible-light absorbers. The elastic constants confirm that they are born stable, with bulk moduli that fall in the range of 23.07 to 25.43 GPa. These compounds have high heat storage at moderate temperatures of about 295 °C, and the heat capacity displays Debye-like characteristics up to approximately 125 J, mol⁻¹, K⁻¹. A power factor of 8.60 W/mK<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> and a ZT of around 1 result in the highest Seebeck coefficient of 2813 <span><math><mi>μ</mi></math></span>V/K at 300 K, suggesting the optimal doping to exploit. The interesting fact that n-type material always performs better than p-type material at a given temperature is a great incentive for advancing other doping methods. The results exceed much of the earlier thermoelectric materials and demonstrate potential in the conversion of waste heat into renewable resources. Future research should concentrate on the stability of experimental synthesis, bulk fabrication, and further examination.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01214"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925197","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An ab-initio studies of the magnetic properties of transition metal ion doped GeO2 monolayer","authors":"Jabed Aktar Khan ,&nbsp;Sulagna Ghosh ,&nbsp;Dirtha Sanyal","doi":"10.1016/j.cocom.2026.e01237","DOIUrl":"10.1016/j.cocom.2026.e01237","url":null,"abstract":"<div><div>The magnetic properties of transition metal (TM) ions doped germanium dioxide (Ge_1-xT_xO₂; T is the transition metal ions e.g., V, Cr, Mn, Fe, Co, Cu and Zn) monolayers have been systematically investigated, using the first-principles calculations based on density functional theory (DFT) with GGA-PBE exchange-correlation functional. The results suggest that the doping of V, Fe, Co and Cu at the Ge site of the GeO₂ monolayer exhibites stable ferromagnetic (FM) ordering accompanied by half-metallic behavior. The magnetism mainly arises from the 3d orbital electrons of the dopant atoms, while a minor contribution originates from the p-d exchange interaction between the 3d electrons of dopants and the 2p electrons of oxygen atom. The density of states and band structure shows the ferromagnetic half-metallic behavior the TM doped GeO₂ monolayer semiconductors, which makes it suitable for practical use in spintronic application.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01237"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146188258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles insights into niobate-tantalate double perovskites (K2NbTaO6 and Rb2NbTaO6) for green energy applications","authors":"Ouendadji Salima ,&nbsp;Aissani Ali ,&nbsp;El Haj Hassan Fouad ,&nbsp;Benahmedi Lakhdar ,&nbsp;Aouati Redha ,&nbsp;Djaaboube Halima","doi":"10.1016/j.cocom.2025.e01186","DOIUrl":"10.1016/j.cocom.2025.e01186","url":null,"abstract":"<div><div>The structural flexibility and multifunctional nature of double perovskite oxides make them attractive for applications requiring coupled optical, mechanical, and thermal performance. Using first-principles computations, this study examines the structural, electronic, elastic, optical, and thermoelectric stability of K₂NbTaO₆ and Rb₂NbTaO₆. The two compounds combine to form a cubic double perovskite structure with ordered Nb⁵⁺ and Ta⁵⁺ cations. The calculated elastic constants satisfy the Born stability criteria, confirming mechanical stability; however, both K₂NbTaO₆ and Rb₂NbTaO₆ exhibit brittle behavior according to Pugh's ratio, reflecting limited ductility. Semiconducting behavior is revealed by band structure analysis with energy gaps of 2.79 eV for K₂NbTaO₆ and 2.63 eV for Rb₂NbTaO₆. Optical spectra show noticeable absorption in the high-energy region near the UV, indicating relevance for theoretical studies of optoelectronic and photocatalytic processes, without implying practical device efficiency. Thermoelectric characteristics measured between 300 and 800 K show predominantly p-type conduction, with maximum ZT values of 0.74 for K2NbTaO6 and 0.76 for Rb₂NbTaO₆, and Seebeck coefficients of 252 μV K⁻¹ (K₂NbTaO₆) and 270 μV K⁻¹ (Rb₂NbTaO₆) at 300 K. Both materials are well-suited for use in high-temperature environments because of their high thermal stability and melting points, which are 2714 K and 2858 K, respectively. These results indicate that K₂NbTaO₆ and Rb₂NbTaO₆ are promising materials for thermoelectric applications and for theoretical investigations of near-UV electron–hole generation.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01186"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145685053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Excitonic and photovoltaic properties of Janus Sc2C and Y2C MXenes from first-principles calculations","authors":"Bill D. Aparicio-Huacarpuma ,&nbsp;Carlos M.O. Bastos ,&nbsp;C.A. Vilca Huayhua ,&nbsp;Alysson M.A. Silva ,&nbsp;Leander Michels ,&nbsp;Alexandre C. Dias ,&nbsp;Luiz A. Ribeiro Junior","doi":"10.1016/j.cocom.2026.e01213","DOIUrl":"10.1016/j.cocom.2026.e01213","url":null,"abstract":"<div><div>Janus MXenes represent a promising class of two-dimensional materials with tunable electronic and optical properties arising from their intrinsic structural asymmetry. Here, we investigate the structural, electronic, excitonic, and photovoltaic properties of Janus Sc₂CTT<span><math><msup><mrow></mrow><mrow><mo>′</mo></mrow></msup></math></span> and Y₂CTT<span><math><msup><mrow></mrow><mrow><mo>′</mo></mrow></msup></math></span> monolayers (T = Br, Cl, F; T<span><math><msup><mrow></mrow><mrow><mo>′</mo></mrow></msup></math></span> = H), employing density functional theory (DFT) combined with a maximally localized Wannier based tight-binding plus Bethe–Salpeter equation framework. We confirm the stability of these materials using cohesive energies, phonon dispersions, elastic constants, and AIMD simulations. Furthermore, the calculated elastic moduli reveal nearly isotropic mechanical responses. Electronic band structures, obtained with the HSE06 functional, show indirect band gaps in the range of 1.7<!--> <!-->eV to 1.9<!--> <!-->eV, attributed to strong orbital contributions from transition-metal <span><math><mi>d</mi></math></span> states at the conduction band edge. To capture excitonic effects, we apply the Bethe–Salpeter equation, which yields excitonic binding energies up to 0.49<!--> <!-->eV, demonstrating robust quasiparticle effects. The optical spectra, as a result, exhibit broad absorption from the visible to ultraviolet regions, along with clear exciton-induced anisotropy. Finally, power conversion efficiencies, evaluated using the Shockley–Queisser and spectroscopy-limited maximum efficiency models, reach values above 32<!--> <!-->% for Y-based Janus MXenes. These findings highlight Janus Sc- and Y-based MXenes as stable and efficient candidates for next-generation photovoltaic and optoelectronic devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01213"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Twin nucleation threshold and ideal shear strength in Ni-based superalloys: atomistic insights from layer-dependent and alloying effects","authors":"Fangfang Xia ,&nbsp;Junlong Xiangge ,&nbsp;Shuangjiang Li ,&nbsp;Can Cui","doi":"10.1016/j.cocom.2026.e01212","DOIUrl":"10.1016/j.cocom.2026.e01212","url":null,"abstract":"<div><div>This study employs first-principles calculations to investigate twin layers and alloying elements (Re, Ru) on the ideal shear strength of Nickel-based superalloys along [11 <span><math><mrow><mover><mn>2</mn><mo>‾</mo></mover></mrow></math></span>](111). The results reveal that at the low-strain stage, introducing any number of twin layers significantly enhances the shear strength of Ni. When reaching the ideal shear strength, 1–2 twin layers provide limited strength improvement, whereas 3 twin layers increase the ideal shear strength of the Ni, Ni-Ru, and Ni-Re systems by 7 %, 5 %, and 6 %, respectively—confirming that the minimum stable nucleation size for twins is 3 layers. Electronic structure analysis reveals that 3 twin layers induce severe lattice distortion, driving the coincidence of partial density of states (PDOS) peaks at the Fermi level, which significantly enhances the bonding electron density. Alloying elements Re and Ru have negligible effects on strength, but markedly improve plastic deformation capacity—increasing the critical strain from ε = 0.43 to 0.50.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01212"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145925183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}