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Part A: Materials Science

First-principles predictions of anisotropies in elasticity and sound velocities of CsCl-type refractory intermetallics: TiTM, ZrTM and HfTM (TM = Fe, Ru, Os)

Weizong BaoFaculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming, People’s Republic of ChinaView further author information

Dan LiuFaculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming, People’s Republic of ChinaView further author information

Yonghua DuanFaculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming, People’s Republic of ChinaCorrespondence[email protected]
View further author information

Mingjun PengFaculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming, People’s Republic of ChinaView further author information

Pages 2681-2702 | Received 01 Feb 2019, Accepted 14 Jun 2019, Published online: 03 Jul 2019

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https://doi.org/10.1080/14786435.2019.1637551
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B. S. Ngobe, M. J. Phasha, M. P. Molepo & I. A. Mwamba. (2023) First-principles study of Ti50Ru50-xYx (Y = Ni, Pd and Pt) with a prospect to induce SME on stable CsCl-type Ti50Ru50 phase. MRS Advances.
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Ramogohlo Diale, Duduzile Nkomo, Bongani Ngobe & Maje Phasha. 2023. Density Functional Theory - New Perspectives and Applications [Working Title]. Density Functional Theory - New Perspectives and Applications [Working Title].

Bongani Ngobe, Ramogohlo Diale, Maje Phasha, Mahlaga Molepo & Hasani Chauke. (2022) Ab-initio techniques, VASP and CASTEP, are used to investigate the electronic properties of B2 compounds formed between Ti and group VIII elements - a comparative study. MATEC Web of Conferences 370, pages 02005.
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Yong Cao, Penghui Luo, Yang Xu & Shenggang Zhou. (2021) Theoretical prediction of anisotropic in elasticity, density of states and thermodynamic properties of Ti–X (X = Fe, Co, Zn). The European Physical Journal B 94:12.
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Jin Zhang, Hao Guo, Anran Chen, Yao Zhou, Jie Yang, Chong Wang, Tao Sun & Yu Yang. (2021) Insights into thermodynamic properties of CsCl-type HfTM (TM = Fe, Ru, Os) compounds from first-principles calculations. Applied Physics A 127:5.
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Longke Bao, Zhuangzhuang Kong, Deyi Qu & Yonghua Duan. (2020) The mechanical and thermodynamic properties of ZrTM (TM=Fe, Ru and Os) intermetallics under pressure and temperature: A first-principles predictions. Journal of Physics and Chemistry of Solids 142, pages 109465.
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Xudong Zhang, Tianhui Dong, He Ma, Hui Yu, Xiaoyou Li & Feng Wang. (2020) Insight into the vacancy effects on mechanical and electronic properties of V5Si3 silicides from first-principles calculations. Journal of Molecular Graphics and Modelling 98, pages 107600.
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Xudong Zhang, Tianhui Dong, He Ma, Dongzhi Li, Caihong Ying, Cong Liu & Feng Wang. (2020) A first principles investigation on the influence of transition-metal elements on the structural, mechanical, and anisotropic properties of CaM2Al20 intermetallics. Journal of Molecular Graphics and Modelling 96, pages 107509.
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Jing Chen, Xudong Zhang, Shiyu Zhu, He Ma, Xiaoyu Li, Hui Yu & Feng Wang. (2020) Elastic anisotropy and thermodynamics properties of BiCu2PO6, BiZn2PO6 and BiPb2PO6 ceramics materials from first-principles calculations. Ceramics International 46:7, pages 8575-8581.
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Yong Pan, Delin Pu & Yanlin Jia. (2020) Adjusting the correlation between the oxidation resistance and mechanical properties of Pt-based thermal barrier coating. Vacuum 172, pages 109067.
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First-principles predictions of anisotropies in elasticity and sound velocities of CsCl-type refractory intermetallics: TiTM, ZrTM and HfTM (TM = Fe, Ru, Os)

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First-principles predictions of anisotropies in elasticity and sound velocities of CsCl-type refractory intermetallics: TiTM, ZrTM and HfTM (TM = Fe, Ru, Os)

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