宋岩的学术成绩
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发布时间：2022-04-20 10:00
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时间：2023-07-27 22:50
1． 合金力学性质的计算与合金设计
成功的将电子结构理论应用于结构钛合金和医用钛合金力学性质的计算和合金设计，系统地计算了金属的弹性模量和理论强度（Phys. Rev. B 59, 1422, 1999; Phil, Mag. A 81, 321, 2001）, 研究了合金元素对合金相稳定性，弹性模量及强度的影响（Phil，Mag.A 82.1345,2002）,并将理论研究结果应用于设计低弹性模量/高强度的医用钛合金(J.Computer. Aided Mater.Design 6,355,1999)
2． 镁氢化物储氢性能的计算与预测
应用第一性原理方法，研究了镁基储氢合金的储氢性能，计算了合金元素对MgH2稳定性的影响（Phys.Rev.B 69,094205,2004）,预测了MgH2一种新的亚稳相的存在(Phys.Rev.Lett.审稿中),在理论研究的指导下,成功地在实验上将MgH2的分解温度从430°降至150°（Int.J.Hydrogen Energy 29,73,2004）, 为MgH2作为储氢载体的实用化取得了突破性进展。
3．Li-N-H体系键相互作用机制的研究
系统地计算了Li-N-H体系，Li2NH，LiNH2，LiH和NH3的电子结构和体系的总能量，应用谐振子振动模型。首次在理论上确定了Li-N，N-H键间的相互作用强度，在此基础上提出了LiNH2分解反应机制模型,从理论上澄清了实验上关于LiNH2分解反应机制（一次直接分解反映〈Nature 420，302，2002〉和二次过渡分解反应〈J.Phys.Chen.B 108.7887,2004〉）的争论,为进一步的合金设计打下了坚实的基础.
4. 论着成果
1) J. H. Dai, Y. Song, and R. Yang, Influence of impurity on phase stability of martensites in titanium, Philo. Mag., (2012) DOI: 10.1080/147835.2012.669075.
2) Y. Song, J. H. Dai, and R. Yang, Mechanism of oxygen adsorption on surfaces of γ-TiAl, Surf. Sci. (2012) 606, 852-857.
3) Y. Song, J. H. Dai, and R. Yang, First principles investigation of interaction of oxygen with low index surfaces of -TiAl, Materials Science Forum (2012) 706-709, 1106-1114.
4) Y. L. Hao, R. Yang, Y. Song, Y. Y. Cui, D. Li, and A. Niinomi, Formation of point defects in TiAl and NiAl, Intermetallics, 12, 951-956, 2004.
5) Y. L. Hao, R.Yang, Y. Song, Y. Y. Cui, D. Li, and M. Niinomi, Concentration of point defects and site occupancy behavior in ternary NiAl alloys, Mater. Sci. Eng. A 365, 85-, 2004.
6) Y. L. Hao, R. Yang, Q. M. Hu, D. Li, Y. Song, and M. Niinomi, Bonding characteristics of micro-alloyed B2 NiAl in relation to site occupancies and phase stability, Acta Mater. 51, 5545-5554, 2003.
7) Y. L. Hao, Y. Song, R.Yang, Y. Y. Cui, D. Li, and M. Niinomi, Concentration of point defects in binary NiAl, Philo. Mag. Lett. 83, 375-384, 2003.
8) Y. Song, R.Yang, and Z. X. Guo, First principles estimation of bulk molus and theoretical strength of titanium alloys, Mater. Trans. 43, 3028-3031, 2002.
9) Y. Song, Z. X. Guo, R. Yang, and D. Li, First principles study of influence of alloying elements on TiAl: cleavage strength and deformability, Comput. Mater.. Sci. 23, 55-61, 2002.
10) Y. Song, Z. X. Guo, and R. Yang, Influence of interstitial elements on the bulk molus and theoretical strength of alpha-titanium: a first-principles study, Philo. Mag. A 82, 1345-1359, 2002.
11) Y. Song, Z. X. Guo, R. Yang, and D. Li, First principles study of site substitution of ternary elements in NiAl, Acta Mater. 49, 17-1654, 2001.
12) Y. Song, R. Yang, D. Li, and Z. X. Guo, A first-principles study of the theoretical strength and bulk molus of hcp metals, Philo. Mag. A 81, 321-330, 2001.
13) Y. Song, R. Yang, D. Li, Z. Q. Hu, and Z. X. Guo, A first principles study of the influence of alloying elements on TiAl: site preference, Intermetallics 8, 563-568, 2000.
14) Y. Song, R. Yang, D. Li, W. T. Wu, and Z. X. Guo, Calculation of theoretical strengths and bulk moli of bcc metals, Phys. Rev. B 59, 14220-14225, 1999.
15) Y. Song, D. S. Xu, R. Yang, D. Li, W. T. Wu, and Z. X. Guo, Theoretical study of the effects of alloying elements on the strength and molus of beta-type bio-titanium alloys, Mater. Sci. Eng. A 260, 269-274, 1999.
16) Y. Song, R. Yang, D. Li, Z. Q. Hu, and Z. X. Guo, Calculation of bulk molus of titanium alloys by first principles electronic structure theory, J. Computer-Aided Mater. Design, 6, 355-362, 1999.
17) Y. Song, R. Yang, D. Li, W. T. Wu, and Z. X. Guo, First principles study of influence of alloying elements on TiAl: Lattice distortion, J. Mater. Res. 14, 2824-2829, 1999.
18) B. Shi, Y. Song, J. H. Dai, and H. Z. Yu, Influence of dopants Ti and Al on dehydrogenation characteristics of Mg(BH4)2: Electronic structure mechanisms, J. Phys. Chem. C, 2012, accepted.
19) J. H. Dai, Y. Song, and R. Yang, Intrinsic Mechanisms on enhancement of hydrogen desorption from MgH2 by (001) surface doping, Int. J. Hydrogen Energy., 36, 12939-12949, 2011.
20) J. H. Dai, Y. Song, and R. Yang, Adsorption of water molecule on (001) and (110) surfaces of MgH2, Surf. Sci., 605, 1224-1229, 2011.
21) J. H. Dai, Y. Song, and R. Yang, First Principles Study on Hydrogen Desorption from a Metal (Al, Ti, Mn, Ni) Doped MgH2 (110) Surface, J. Phys. Chem. C., 114, 11328-11334, 2010.
22) Y. Song, J. H. Dai, X. M. Liang and R. Yang, Influence of dopants Ti and Ni on bonding interactions and dehydrogenation properties of lithium alanate, Phys. Chem. Chem. Phys., 12, 10942-10949, 2010.
23) Y. Song, J. H. Dai, R. Yang, Influence of dopants Ti and Ni on dehydrogenation properties of NaAlH4: Electronic structure mechanisms, J. Phys. Chem. C, 113, 10215-10221, 2009.
24) Y. Song and R. Yang, Decomposition mechanism of magnesium amide Mg(NH2)2, Int. J. Hydrogen Energy, 34, 3778-3783, 2009.
25) 代建红, 李成桂, 宋岩, 掺杂元素Ti和Ni对NaAlH4储氢性能影响的第一原理研究, 化学学报，67, 1447-1454, 2009.
26) Y. Song, W. C. Zhang, and R. Yang, Stability and bonding mechanism of ternary (Mg, Fe, Ni)H2 hydrides from first principles calculations, Int. J. Hydrogen Energy, 34, 13-1398, 2009.
27) Y. Song, R. Singh and Z.X. Guo, A First-Principles Study of the Electronic Structure and Stability of a Lithium Aluminium Hydride for Hydrogen Storage, J. Phys. Chem. B, 110, 6906-6910, 2006.
28) Y. Song and Z.X. Guo, Electronic Structure, Stability and Bonding of the Li-N-H Hydrogen Storage System, Phys. Rev. B, 74, 195120-7, 2006.
29) Y. Song and Z.X. Guo, Metastable MgH2 Phase Predicted by First Principles Calculations, Appl. Phys. Lett., , 111911-3, 2006.
30) Y. Song , Z.X. Guo and R. Yang, Influence of Selected Alloying Elements on the Stability of Magnesium Dihydride for Hydrogen Storage Applications: A First Principles Investigation, Phys. Rev. B, 69, 094205-11, 2004.
31) Y.Song and Z.X. Guo, Influence of Titanium on the Hydrogen Storage Characteristics of Magnesium Hydrides: A First-Principles Study, Mat. Sci. Eng.-A, 365, 73-79, 2004.
32) C. X. Shang, M. Bououdina, Y. Song and Z.X. Guo, Mechanical Alloying and Electronic Simulations of (MgH2+M) Systems (M=Al,Ti,Fe,Ni,Cu and Nb) for H Storage, Int. J. Hydrogen Energy, 29, 73-80, 2004.
33) C. X. Shang, M. Bououdina, Y. Song and Z.X. Guo, Structural Stability and Dehydrogenation of (MgH2+Al,Nb) Powder Mixtures ring Mechanical Alloying, Mater. Transactions, 44, 2356-2362, 2004.
34) Z.X. Guo, M. Bououdina, Y. Song and C. Shang, Mechanical Alloying and Electronic Simulation of Mg-Based Hydrogen Absorbing Materials, in Advanced Materials and Processing, eds. S. Hanada, Z. Zhong, S.W. Nam and R.N. Wright, JIM, 2001, pp.2917-2920.
