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CORC

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Estimates of chlorine isotope fractionation factors using density functional theory: Applications to ore-forming systems 期刊论文
GEOCHIMICA ET COSMOCHIMICA ACTA, 2024, 卷号: 367, 页码: 1-15
作者:  Zhang, Miao-Miao;  Wei, Hai-Zhen;  Lu, Jian-Jun;  Williams-Jones, A. E.;  Eastoe, C. J.
收藏  |  浏览/下载：1/0  |  提交时间：2024/05/15
Prediction of chemical short-range order in high-/medium-entropy alloys 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 169, 页码: 115-123
作者:  Cao, Pei-Yu;  Wang, Jing;  Jiang, Ping;  Wang, Yun-Jiang;  Yuan, Fu-Ping
收藏  |  浏览/下载：14/0  |  提交时间：2023/10/10
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
作者:  Tan, Yongkang;  Tao, Xiaoma;  Ouyang, Yifang;  Peng Q(彭庆)
收藏  |  浏览/下载：3/0  |  提交时间：2024/02/05
Combining experimental analyses and molecular dynamics simulations in impurity removal at the Si/slag interface 期刊论文
METALLURGICAL RESEARCH & TECHNOLOGY, 2023, 卷号: 120, 期号: 4, 页码: 11
作者:  Liu, Yubao;  Guo, Yibo;  Li, Yaqiong;  Liu, Yao;  Fu, Jie
收藏  |  浏览/下载：1/0  |  提交时间：2023/12/13
Active-learning search for unitcell structures: A case study on Mg3Bi2-xSbx 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 226, 页码: 112260
作者:  Peng Q(彭庆);  Yuan XZ(袁晓泽);  Zhao S(赵帅);  Zhou, Yuwei;  Wen, Xiaodong
收藏  |  浏览/下载：11/0  |  提交时间：2023/07/17
Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 146, 页码: 61-71
作者:  Shi, Tan;  Qiu, Xi;  Zhou, Yundi;  Lyu, Sixin;  Li, Jing
收藏  |  浏览/下载：87/0  |  提交时间：2023/06/15
Improving the lubrication of WSNb nanocomposite coatings by the in-situ oxygen shielding effect at elevated temperatures: A combined study with density functional theory simulations 期刊论文
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART J-JOURNAL OF ENGINEERING TRIBOLOG, 2023, 卷号: 237, 期号: 5, 页码: 1181-1196
作者:  Zhu Jianing;  Zeng Qunfeng;  Zhang Bin
收藏  |  浏览/下载：0/0  |  提交时间：2023/12/07
First Principles Study on the Dissolution Corrosion Behavior of RAFM Steel in the Liquid PbLi 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 563
作者:  Ding, Wenyi;  Zhang, Min;  Jiang, Zhizhong;  Zheng, Mingjie;  Huang, Wangli
收藏  |  浏览/下载：12/0  |  提交时间：2022/12/23
Phase transitions of zirconia: Machine-learned force fields beyond density functional theory 期刊论文
PHYSICAL REVIEW B, 2022, 卷号: 105, 期号: 6, 页码: 6
作者:  Liu, Peitao;  Verdi, Carla;  Karsai, Ferenc;  Kresse, Georg
收藏  |  浏览/下载：11/0  |  提交时间：2022/07/01
The properties of typical beta/omega and beta/alpha '' heterophase interfaces in beta-Ti alloys from a first-principles insight 期刊论文
JOURNAL OF MATERIALS SCIENCE, 2022, 卷号: 57, 期号: 7, 页码: 4625-4642
作者:  Ma, Shang-Yi;  Chen, Qiu-Jie;  Zhang, Wen-Yu;  Wang, Shao-Qing
收藏  |  浏览/下载：11/0  |  提交时间：2022/07/01

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