材料计算

涉及材料计算的论文 (2022 ~ 2023)

点击查阅本刊2021年及之前发表的同主题论文

He J, Wang C, Li J, et al. Machine learning assisted prediction of dielectric temperature spectrum of ferroelectrics. Journal of Advanced Ceramics, 2023, 12 (9): 1793-1804.

Gu W, Yang B, Li D, et al. Accelerated design of lead-free high-performance piezoelectric ceramics with high accuracy via machine learning. Journal of Advanced Ceramics, 2023, 12 (7): 1389-1405.
品味“仙桃” | AI助力开发高性能陶瓷材料：快速准确预测压电性能的新策略

Liu Y, Zhou Y, Jia D, et al. Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations. Journal of Advanced Ceramics, 2023, 12 (5): 984-1000.
品味“仙桃” | 解析Si-B-C-N系非晶陶瓷成分-结构-力学性能关系

Wang Y, Wen B, Jiao X, et al. The highest melting point material: Searched by Bayesian global optimization with deep potential molecular dynamics. Journal of Advanced Ceramics, 2023, 12 (4): 803-814.
品味“仙桃” | 挑战熔点极限：AI加速计算模拟寻找最高熔点材料

Zhang Q, Zhou Y, San X, et al. Zr₂SeB and Hf₂SeB: Two new MAB phase compounds with the Cr₂AlC-type MAX phase (211 phase) crystal structures. Journal of Advanced Ceramics, 2022, 11 (11): 1764-1776.
品味“仙桃” | Zr₂SeB和Hf₂SeB：两种新型三元层状MAX相硼化物

Ni N, Zhang H, Zhou Y. Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases M₅SiB₂ (M = IVB–VIB transition metals). Journal of Advanced Ceramics, 2022, 11 (10): 1626-1640.
品味“仙桃” | 基于价电子浓度 (VEC) 判据的新型含硅MAB相设计：从电子结构和成键特征到热力学稳定性和损伤行为

Liu Y, Chu K, Zhou Y, et al. Discovery of orthorhombic perovskite oxides with low thermal conductivity by first-principles calculations. Journal of Advanced Ceramics, 2022, 11 (10): 1596-1603.
品味“仙桃” | 低热导率正交钙钛矿氧化物的高通量筛选

Duan X, Fang Z, Yang T, et al. Maximizing the mechanical performance of Ti₃AlC₂-based MAX phases with aid of machine learning. Journal of Advanced Ceramics, 2022, 11 (8): 1307-1318.
品味“仙桃” | 利用机器学习新范式实现MAX相力学性能的最大化

Zhang L, Hu Z, Huang J, et al. Experimental and DFT studies of flower-like Ni-doped Mo₂C on carbon fiber paper: A highly efficient and robust HER electrocatalyst modulated by Ni(NO₃)₂ concentration. Journal of Advanced Ceramics, 2022, 11 (8): 1294-1306.
品味“仙桃” | Ni(NO₃)₂诱导的纳米花瓣状Mo₂C/CFP高效电解水析氢催化剂

Dai R, Cheng R, Wang J, et al. Tunnel-structured willemite Zn₂SiO₄: Electronic structure, elastic, and thermal properties. Journal of Advanced Ceramics, 2022, 11 (8): 1249-1262.

Qi X, Yin W, Jin S, et al. Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo₂Ga₂C. Journal of Advanced Ceramics, 2022, 11 (2): 273-282.
品味“仙桃” | 基于第一性原理的Mo₂Ga₂C的力学行为及热力学性能预测

点击查阅本刊2021年及之前发表的同主题论文

论文分类推荐为便于读者查找感兴趣的论文，本刊对2022年1月 (第11卷第1期) 以来发表的论文按研究内容进行了分类 (分类不一定准确，仅供参考)。如果您对某一研究内容感兴趣，请点击下方左侧相应链接进入论文题目列表 (为便于读者使用，我们还准备了每月更新一次的分类目录 MS-WORD版供读者下载)。此外，您也可以访问 https://www.sciopen.com/journal/2226-4108可以查阅并下载本刊创刊以来发表的所有论文，或转至总目录页面通过关键词搜索您感兴趣的论文。您在使用本分类目录的过程中，如果发现存在分类不准确、链接错误或不可用等，请及时联系本刊执行主编龚江宏(e-mail: jac@tsinghua.edu.cn或微信13801256332)。如果您有设立新分类类别的建议，也请随时与本刊执行主编联系。尤其是，本目录中所列论文的作者如果觉得自己的论文所在分类不准确或者可以出现在其他更多的分类中，欢迎随时向本刊执行主编提出建议。
01 综述论文 02 高熵陶瓷的制备工艺及性能 03 增材制造及3D/4D打印技术 04 结构陶瓷 05 热障涂层、环境障涂层及其他保护性涂层 06 隔热陶瓷 07 高导热陶瓷 08 透波与吸波 09 透明与发光 10 MAX、MAB、MXenes 及相似二维材料 11 多孔陶瓷与多孔无机膜 12 介电、压电、铁电 13 磁性材料 14 纳米功能材料 15 功能性薄膜 16 电池材料 (电解质、电极等) 17 热电材料 18 催化及有机物降解材料 19 敏感陶瓷 (气敏、NTC、Varistor) 20 核能相关陶瓷材料 21 生物材料 22 聚合物先驱体陶瓷 23 粉体、纤维、晶须 24 玻璃与玻璃陶瓷 25 地聚物陶瓷 26 陶瓷工艺技术 27 涉及材料计算的论文	如果您对某一篇论文感兴趣，请点击论文题目直接进入SciOpen网站该论文所在页面下载论文全文电子版。部分论文的题目下方还给出了“特陶人”公众号上曾经发表的该文的中文推广材料，供点击阅读。有些论文还没有相应的“品味仙桃”中文推广材料。请这些论文的作者尽可能提供中文推广材料 (已经提交的将在公众号连续发出，一个月内未发出的请及时联系期刊执行主编)。此外，如果您愿意为境外作者的某一篇或多篇论文撰写“品味仙桃”，我们不胜感激。
	涉及材料计算的论文 (2022 ~ 2023) 点击查阅本刊2021年及之前发表的同主题论文 He J, Wang C, Li J, et al. Machine learning assisted prediction of dielectric temperature spectrum of ferroelectrics. Journal of Advanced Ceramics, 2023, 12 (9): 1793-1804. Gu W, Yang B, Li D, et al. Accelerated design of lead-free high-performance piezoelectric ceramics with high accuracy via machine learning. Journal of Advanced Ceramics, 2023, 12 (7): 1389-1405. 品味“仙桃” \| AI助力开发高性能陶瓷材料：快速准确预测压电性能的新策略 Liu Y, Zhou Y, Jia D, et al. Composition-dependent structural characteristics and mechanical properties of amorphous SiBCN ceramics by ab-initio calculations. Journal of Advanced Ceramics, 2023, 12 (5): 984-1000. 品味“仙桃” \| 解析Si-B-C-N系非晶陶瓷成分-结构-力学性能关系 Wang Y, Wen B, Jiao X, et al. The highest melting point material: Searched by Bayesian global optimization with deep potential molecular dynamics. Journal of Advanced Ceramics, 2023, 12 (4): 803-814. 品味“仙桃” \| 挑战熔点极限：AI加速计算模拟寻找最高熔点材料 Zhang Q, Zhou Y, San X, et al. Zr₂SeB and Hf₂SeB: Two new MAB phase compounds with the Cr₂AlC-type MAX phase (211 phase) crystal structures. Journal of Advanced Ceramics, 2022, 11 (11): 1764-1776. 品味“仙桃” \| Zr₂SeB和Hf₂SeB：两种新型三元层状MAX相硼化物 Ni N, Zhang H, Zhou Y. Electronic structure, bonding characteristics, and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases M₅SiB₂ (M = IVB–VIB transition metals). Journal of Advanced Ceramics, 2022, 11 (10): 1626-1640. 品味“仙桃” \| 基于价电子浓度 (VEC) 判据的新型含硅MAB相设计：从电子结构和成键特征到热力学稳定性和损伤行为 Liu Y, Chu K, Zhou Y, et al. Discovery of orthorhombic perovskite oxides with low thermal conductivity by first-principles calculations. Journal of Advanced Ceramics, 2022, 11 (10): 1596-1603. 品味“仙桃” \| 低热导率正交钙钛矿氧化物的高通量筛选 Duan X, Fang Z, Yang T, et al. Maximizing the mechanical performance of Ti₃AlC₂-based MAX phases with aid of machine learning. Journal of Advanced Ceramics, 2022, 11 (8): 1307-1318. 品味“仙桃” \| 利用机器学习新范式实现MAX相力学性能的最大化 Zhang L, Hu Z, Huang J, et al. Experimental and DFT studies of flower-like Ni-doped Mo₂C on carbon fiber paper: A highly efficient and robust HER electrocatalyst modulated by Ni(NO₃)₂ concentration. Journal of Advanced Ceramics, 2022, 11 (8): 1294-1306. 品味“仙桃” \| Ni(NO₃)₂诱导的纳米花瓣状Mo₂C/CFP高效电解水析氢催化剂 Dai R, Cheng R, Wang J, et al. Tunnel-structured willemite Zn₂SiO₄: Electronic structure, elastic, and thermal properties. Journal of Advanced Ceramics, 2022, 11 (8): 1249-1262. Qi X, Yin W, Jin S, et al. Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo₂Ga₂C. Journal of Advanced Ceramics, 2022, 11 (2): 273-282. 品味“仙桃” \| 基于第一性原理的Mo₂Ga₂C的力学行为及热力学性能预测点击查阅本刊2021年及之前发表的同主题论文
京公网安备 11010802037371号京ICP备05082739号