Computation & Theory

ISSN: 0022-2461 (Print) 1573-4803 (Online)

In this topical collection (267 articles)

Page of 14

  1. Computation & theory

    Structural, mechanical and electronic properties of hafnium borides: a first principle study

    Hai-Sheng Lin, Cheng-Yong Wang, Mohamed-Abdou Djouadi… Pages 1139-1157
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  2. No Access

    Computation & theory

    Designing Pr-based advanced photoluminescent materials using machine learning and density functional theory

    Upendra Kumar, Hyeon Woo Kim, Sobhit Singh, Sung Beom Cho… Pages 1433-1447

  3. Computation & theory

    Inverse design of aluminium alloys using multi-targeted regression

    Ninad Bhat, Amanda S. Barnard, Nick Birbilis Pages 1448-1463
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  4. Computation & theory

    Adiabatic shear localization induced by rotationally accelerated shot peening

    Yanfang Liu, Yang Cao, Wei Liu, Qingzhong Mao, Hao Zhou… Pages 1670-1679
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  5. Computation & theory

    Molecular dynamics simulations of dislocation–coherent twin boundary interaction in face-centered cubic metals

    Chen Chen, Fucheng Zhang, Hao Xu, Zhinan Yang… Pages 1833-1849
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  6. Computation & theory

    The effect of textured surface on graphene wettability and droplet evaporation

    S. Y. Misyura, V. A. Andryushchenko, V. S. Morozov… Pages 1850-1862
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    Computation & theory

    Elevating energy device potential: exploring optoelectronic and thermoelectric advantages in stable double perovskites K2NaInX6 (X = F, Cl, Br, I) via Ab initio analysis

    A. Bekhti Siad, H. Riane, M. B. Siad, F. Z. Dahou… Pages 1989-2007

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    Computation & theory

    First-principles interpretation toward the effects of Cu, Mg co-segregation on the strength of Al Σ5 (210) grain boundary

    Ning Ma, Xuehao Yu, Enzuo Liu, Dongdong Zhao, Junwei Sha… Pages 2008-2023

  9. Computation & theory

    First-principles investigation of Bi2S3 as sensitive and selective NO2 sensor upon humidity exposure

    Qinkai Feng, Xiuhuai Xie, Miao Zhang, Ningbo Liao Pages 2198-2208
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  10. Computation & theory

    Analysis of the bonding’s energy in metal-halide perovskites and brief evaluation of meta-GGA functionals TPSS and revTPSS

    José Juan Diaz, Iván Ornelas-Cruz, Francisco J. Cano… Pages 2361-2374
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    Computation & theory

    First-principles study on interfacial properties and the electronic structure of the Al(001)/MgAl2O4(001) interface

    Aiqiong Pan, Wenyan Wang, Hui Zhang, Shiming Hao… Pages 2375-2389

  12. Computation & theory

    Diffusion and reaction mechanism in initial stage of Zn–Al–Mg hot-dip coating: molecular dynamics simulation

    Shaoshuang Zhang, Renbo Song, Changhong Cai, Shuai Zhao Pages 2647-2659
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  13. Computation & theory

    Uncovering wear mechanism of a Fe2Ni2CrAl multi-principal elements alloy

    Ling Qiao, R V. Ramanujan, Jingchuan Zhu Pages 2660-2675
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  14. Computation & theory

    Kinetic Monte Carlo modeling of homogeneous precipitation of Y–O and Y–Ti-O Oxides in bulk alpha iron

    Chris Nellis, Céline Hin Pages 2710-2730
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  15. Computation & theory

    Application of approximate Bayesian computation for estimation of modified weibull distribution parameters for natural fiber strength with high uncertainty

    M. Ravandi, P. Hajizadeh Pages 2731-2743
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  16. Computation & theory

    Growth modes of grain boundary precipitate in aluminum alloys under different lattice misfits

    X. Shuai, H. Mao, S. Tang, Y. Kong, Y. Du Pages 2744-2757
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    Computation & theory

    NixCr (x = 2 and 3): the top choice for enhancing bonding performance of ZTA–Fe interfaces demonstrated by first principles calculations

    Lu Chen, Qiaoling Zheng, Yefei Li, Yimin Gao, Junqin Shi Pages 2940-2953

  18. No Access

    Computation & theory

    Molecular dynamics simulations of solid-state sintering in Fe35Ni alloy: understanding the process at the atomic scale

    Sandeep Kumar Sahni, Somnath Bhowmick, Anish Upadhyaya Pages 2954-2973

  19. Computation & theory

    Adsorption and diffusion of potassium on layered SnO: a DFT analysis

    Qiong Peng, Javed Rehman, Mehwish Khalid Butt, Zhao Yang… Pages 3208-3218
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  20. Computation & theory

    Effects of nitrogen doping and oxygen vacancies on thermoelectric properties of Pt/N-doped ITO thin film thermocouples: first-principles calculations and experiments

    Yang Liu, Hongchuan Jiang, Xiaohui Zhao, Baorui Liu… Pages 3219-3230
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