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1. Full Text First principles phonon calculations in materials science
by Togo, Atsushi and Tanaka, Isao
Scripta materialia, ISSN 1359-6462, 11/2015, Volume 108, pp. 1 - 5
Thermal expansion | Thermal ellipsoid | First principles phonon calculation | Materials Science | Nanoscience & Nanotechnology | Technology | Materials Science, Multidisciplinary | Metallurgy & Metallurgical Engineering | Science & Technology - Other Topics | Science & Technology | Thermal properties | Freeware | Materials science | Source code | Mathematical analysis | Phonons
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2. Full Text Topological semimetals predicted from first-principles calculations
by Weng, Hongming and Dai, Xi and Fang, Zhong
Journal of physics. Condensed matter, ISSN 0953-8984, 6/2016, Volume 28, Issue 30, pp. 303001 - 303001
Weyl semimetal | topological insulator | chiral anomaly | topological semimetals | Dirac semimetal | node-line semimetal | first-principles calcualtion | Physics, Condensed Matter | Physical Sciences | Physics | Science & Technology | Metalloids | Condensed matter | Mathematical analysis | Crystals | Insulators | Topology | Carbon | Three dimensional
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3. Full Text First-principles calculations of transition metal–solute interactions with point defects in tungsten
by Kong, Xiang-Shan and Wu, Xuebang and You, Yu-Wei and Liu, C.S and Fang, Q.F and Chen, Jun-Ling and Luo, G.-N and Wang, Zhiguang
Acta materialia, ISSN 1359-6454, 03/2014, Volume 66, pp. 172 - 183
First-principles calculations | Tungsten alloys | Solute–point defect binding | Solute-point defect binding | Materials Science | Technology | Materials Science, Multidisciplinary | Metallurgy & Metallurgical Engineering | Science & Technology | Applied sciences | General | Metals. Metallurgy | Exact sciences and technology | Transition metal compounds | Nuclear radiation | Alloys | Plasma physics | Radiation | Alloying additive | Alloying elements | Vacancies | Point defects | Mathematical analysis | Tungsten base alloys | Electronegativity | Microstructure
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4. Full Text Calculation of the Hadronic Vacuum Polarization Contribution to the Muon Anomalous Magnetic Moment
by Blum, T and Boyle, P.A and Gülpers, V and Izubuchi, T and Jin, L and Jung, C and Jüttner, A and Lehner, C and Portelli, A and Tsang, J.T and UKQCD Collaboration and RBC Collaboration and RBC and UKQCD Collaborations and Brookhaven National Lab. (BNL), Upton, NY (United States)
Physical review letters, ISSN 0031-9007, 07/2018, Volume 121, Issue 2, pp. 022003 - 022003
Physics, Multidisciplinary | Physical Sciences | Physics | Science & Technology | Magnetic moments | Polarization | First principles | Charm (particle physics) | Mathematical analysis | Quantum chromodynamics | hep-ph | High Energy Physics - Lattice | High Energy Physics - Phenomenology | hep-lat | flavors | Dirac | PHYSICS OF ELEMENTARY PARTICLES AND FIELDS | mass | pion | QED | QCD | vacuum | hadronic | lattice | quark | isospin | polarization | algorithm
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5. Full Text SAKE: first-principles electron transport calculation code
by Takaki, H and Kobayashi, N and Hirose, K
Journal of physics. Condensed matter, ISSN 0953-8984, 5/2020, Volume 32, Issue 32, pp. 325901 - 325901
first-principles calculations | nonequilibrium Green's function | thermoelectricity | conjugated polymers | density functional theory | Physics, Condensed Matter | Physical Sciences | Physics | Science & Technology | Index Medicus
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6. Full Text Calculation of Mode Gruneisen Parameters Made Simple
by Cuffari, David and Bongiorno, Angelo
Physical review letters, ISSN 0031-9007, 05/2020, Volume 124, Issue 21, pp. 1 - 215501
Physics, Multidisciplinary | Physical Sciences | Physics | Science & Technology | First principles | Tensors | Structural stability | Anisotropy | Mathematical analysis | Aluminum | Scandium | Phonons | Gruneisen parameter | Index Medicus
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7. Full Text Stability of (Ti, M)C (M = Nb, V, Mo and W) carbide in steels using first-principles calculations
by Jang, Jae Hoon and Lee, Chang-Hoon and Heo, Yoon-Uk and Suh, Dong-Woo
Acta materialia, ISSN 1359-6454, 2012, Volume 60, Issue 1, pp. 208 - 217
Formation energy | First-principles calculations | Molybdenum | HSLA steel | TiC | Materials Science | Technology | Materials Science, Multidisciplinary | Metallurgy & Metallurgical Engineering | Science & Technology | Applied sciences | General | Metals. Metallurgy | Exact sciences and technology | Energy of formation | Precipitation | Nucleation | Energy use | Mathematical analysis | Titanium | Precipitates | Coarsening
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8. Full Text First-principles calculation on the structure stability, hydrogen trapping behaviour, and adhesion properties of the Zr(0001)ZrC(100) interface
by Wang, Xiaoyan and Xu, Canhui and Hu, Shuanglin and Xiao, Haiyan and Zhou, Xiaosong and Peng, Shuming
Applied surface science, ISSN 0169-4332, 04/2020, Volume 508, p. 144825
Adhesion properties | Hydrogen trapping | First-principles calculation | Structure stability | Zr[sbnd]ZrC(1 0 0) interface | Physical Sciences | Chemistry | Materials Science | Technology | Materials Science, Coatings & Films | Physics, Condensed Matter | Chemistry, Physical | Physics | Science & Technology | Physics, Applied
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9. Full Text First-principles GGA + U calculation investigating the hydriding and diffusion properties of hydrogen in PuH2+x, 0 ≤x≤ 1
by Yang, Xiaoyong and Yang, Yu and Lu, Yong and Sun, Ziyi and Hussain, Shahid and Zhang, Ping
International journal of hydrogen energy, ISSN 0360-3199, 07/2018, Volume 43, Issue 29, pp. 13632 - 13638
First-principles calculations | Pu hydrides | Hydriding and diffusion | Hydrogen | PACS numbers
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10. Full Text Influence of Ir concentration on the structure, elastic modulus and elastic anisotropy of Nb-Ir based compounds from first-principles calculations
by Pan, Yong and Li, Yuqiong and Zheng, Qinghui
Journal of alloys and compounds, ISSN 0925-8388, 06/2019, Volume 789, pp. 860 - 866
Physical Sciences | Chemistry | Materials Science | Technology | Materials Science, Multidisciplinary | Metallurgy & Metallurgical Engineering | Chemistry, Physical | Science & Technology | Building materials | Thermodynamics | Anisotropy | First principles | Compressibility | Shear modulus | Structural stability | Mechanical properties | Ductile-brittle transition | Modulus of elasticity | High temperature | Melting points | Thermal stability | Elastic anisotropy | Mathematical analysis | Bonding strength | Chemical bonds | Bulk modulus
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11. Full Text Toward a First-Principles Calculation of Electroweak Box Diagrams
by Seng, Chien-Yeah and Meißner, Ulf-G
Physical review letters, ISSN 0031-9007, 05/2019, Volume 122, Issue 21, pp. 211802 - 211802
Physics, Multidisciplinary | Physical Sciences | Physics | Science & Technology | Mathematical analysis | First principles
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