Ab initio study of beryllium surfaces with different hydrogen coverages
Source abstract
Abstract
Abstract The effect of hydrogen concentration on principal hexagonal close-packed beryllium surfaces (basal, prismatic type I and II, pyramidal type I and II) at 0 K was studied with the help of ab initio methods. The configurations with critical hydrogen coverage were revealed. Relaxation of outermost atomic layers at critical coverage drastically differs from that found for clean beryllium surfaces. The presence of hydrogen atoms significantly changes the energy of all studied beryllium surfaces except for prismatic type II plane. Influence of hydrogen concentration on equilibrium shape of hydrogen covered voids was investigated by means of construction of Wulff polyhedra. In addition we generalized Gibbs-Wulff approach for accounting of different hydrogen coverages at crystallographic non-equivalent surfaces and temperature effect. The results of the construction were compared with classical Gibbs-Wulff approach as well as the available experimental data on ion or neutron irradiation at elevated temperatures.
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Research context
OpenAlex topics: Hydrogen Storage and Materials · Fusion materials and technologies · Nuclear Materials and Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (78)
Show source-provided references
1. Beryllium metal matrix composites for aerospace and commercial applications10.1179/026708300101508522 ↗
2. Effects of beryllium in Al-Si-Mg-Ti cast alloy10.1016/S0921-5093(99)00677-2 ↗
3. Influence of beryllium addition on the microstructural evolution and mechanical properties of Zr alloys10.1016/j.matdes.2014.10.014 ↗
4. Beryllium metal as a neutron moderator and reflector material10.1016/0029-5493(70)90161-5 ↗
5. Feasibility and performance of the mixture of MgH2 and LiNH2 (1:1) as a hydrogen-storage material10.1016/j.actamat.2011.05.059 ↗
6. Relevance of hydrogen storage properties of ANi(3) intermetallics (A = La, Ce, Y) to the ANi(2) subunits in their crystal structures10.1016/j.actamat.2008.07.026 ↗
7. TEM analysis of the microstructure in TiF3-catalyzed and pure MgH2 during the hydrogen storage cycling10.1016/j.actamat.2012.07.036 ↗
8. Thermal decomposition of the non-interstitial hydrides for the storage and production of hydrogen10.1021/cr030691s ↗
9. Ab initio theoretical investigation of beryllium and beryllium hydride nanoparticles and nanocrystals with implications for the corresponding infinite systems10.1039/C4CP01587H ↗
10. Synthesis and hydrogen storage properties of Be-12(OH)(12)(1,3,5-benzenetribenzoate)(4)10.1021/ja9072707 ↗
11. Remarkable hydrogen storage on beryllium oxide clusters: first-principles calculations10.1021/jp4109943 ↗
12. Ab initio study of beryllium-decorated fullerenes for hydrogen storage10.1063/1.3387750 ↗
13. Hydrogen storage of beryllium adsorbed on graphene doping with boron: first-principles calculations10.1016/j.ssc.2011.11.042 ↗
14. Hydrogen-storage materials for mobile applications10.1038/35104634 ↗
15. The Metal-Hydrogen System: Basic Bulk Properties10.1007/3-540-28883-X ↗
16. Hydrogen in beryllium: solubility, transport, and trapping10.1103/PhysRevB.79.134101 ↗
17. Hydrogen bubbles in metals10.1016/0022-3115(93)90244-S ↗
18. Helium gas bubble lattices in face-centerd-cubic metals10.1038/276595a0 ↗
19. Gas-bubble superlattice formation in Bcc metals10.1016/0022-3115(94)00674-1 ↗
20. A temperature threshold for gas-bubble superlattice formation in molybdenum10.1016/S0022-3115(97)00298-5 ↗
21. Summary of beryllium qualification activity for ITER first-wall applications10.1088/0031-8949/2011/T145/014007 ↗
22. Tritium breeder blankets design and technologies in Europe: development status of ITER Test Blanket Modules, test & qualification strategy and roadmap towards DEMO10.1016/j.fusengdes.2010.09.027 ↗
23. Current status of beryllium materials for fusion blanket applications10.13182/FST13-776 ↗
24. Evolution of beryllium microstructure under high-dose neutron irradiation10.1016/S0022-3115(02)01184-4 ↗
25. Temperature programmed desorption of 1 keV deuterium implanted into clean beryllium10.1088/0031-8949/2007/T128/022 ↗
26. Tritium release and retention properties of highly neutron-irradiated beryllium pebbles from HIDOBE-01 experiment10.1016/j.jnucmat.2013.03.032 ↗
27. Gas-induced swelling of beryllium implanted with deuterium ions10.1016/S0022-3115(96)00047-5 ↗
28. Structure-activity relation of Re nanoparticles10.1103/PhysRevB.86.085434 ↗
29. Oriented catalytic platinum nanoparticles on high surface area strontium titanate nanocuboids10.1021/nl104263j ↗
30. Immobilization of ultrafine metal nanoparticles to high-surface-area materials and their catalytic applications10.1016/j.chempr.2016.07.005 ↗
31. Structure of the H-induced vacancy reconstruction of the (0001) surface of beryllium10.1103/PhysRevB.59.R5324 ↗
32. Phase diagram of hydrogen on Be(0001) from reconstruction-induced surface core-level shifts10.1103/PhysRevB.70.235424 ↗
33. Density functional study of hydrogen adsorption on beryllium (0001)10.1103/PhysRevB.78.085429 ↗
34. Ab initio study of hydrogen on beryllium surfaces10.1016/j.susc.2015.07.008 ↗
35. Simulation of hydrogen effect on equilibrium shape of gas bubbles in beryllium10.1016/j.fusengdes.2015.12.004 ↗
36. Interaction of hydrogen with the Be(0001) surface10.1103/PhysRevB.51.13748 ↗
37. Interplanar relaxation at the (0001) surface of Be10.1016/0039-6028(93)90879-O ↗
38. The unusual properties of beryllium surfaces
39. Geometric structure of Be(101¯0)10.1103/PhysRevB.53.13715 ↗
40. Structure of the Be(112¯0) surface10.1016/0039-6028(96)00797-2 ↗
41. Ab-initio dynamical properties of the Be(0001) surface10.1016/S0039-6028(97)00993-X ↗
42. Ab initio study of Be (101¯0) surface dynamical properties10.1016/S0039-6028(00)00168-0 ↗
43. Bulk and surface properties of hexagonal-close-packed Be and Mg10.1088/0953-8984/13/48/303 ↗
44. First-principles study of the thermal expansion of Be(101¯0)10.1103/PhysRevB.65.245402 ↗
45. Surface state influence on the surface lattice structure in Be(101¯0)10.1103/PhysRevB.77.045405 ↗
46. Ab initio molecular-dynamics for liquid-metals10.1103/PhysRevB.47.558 ↗
47. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
48. Accurate and simple analytic representation of the electron-gas correlation-energy10.1103/PhysRevB.45.13244 ↗
49. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
50. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
51. Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.
52. The dissociation of hydrogen into atoms. III. The mechanism of the reaction10.1021/ja02263a001 ↗
53. Hydrogen dissociation dynamics on precovered Pd surfaces: Langmuir is still right10.1103/PhysRevLett.98.206107 ↗
54. Multiscale modelling of hydrogen behaviour on beryllium (0001) surface10.1016/j.nme.2016.08.003 ↗
55. Zur Frage der Geschwindigkeit des Wachsthums und der Auflösung der Krystallflachen
56. Some theorems on the free energies of crystal surfaces10.1103/PhysRev.82.87 ↗
57. 1st-principles total-energy study of hydrogen adsorption on Be(0001)10.1103/PhysRevB.39.5035 ↗
58. Structure of H-covered Be(0001)10.1103/PhysRevB.48.11270 ↗
59. One-dimensional BeH2 polymers: infrared spectra and theoretical calculations10.1021/ic048464b ↗
60. Fully hydrogenated beryllium nanoclusters10.1021/jacs.6b00135 ↗
61. Thermal expansion at a metal surface: a study of Mg(0001) and Be(101¯0)10.1103/PhysRevB.66.245414 ↗
62. Ab initio study on plane defects in zirconium-hydrogen solid solution and zirconium hydride10.1016/j.actamat.2010.03.034 ↗
63. 1st-principles calculation of the geometric and electronic-structure of the Be(0001) surface10.1103/PhysRevB.46.2532 ↗
64. Anomalous interplanar expansion at the (0001) surface of Be10.1103/PhysRevLett.68.2632 ↗
65. Molecular dynamics study of melting of the hcp metal Mg10.1103/PhysRevB.84.235442 ↗
66. Anisotropy of interfacial free energy of some hexagonal close-packed metals10.1080/14786436908217786 ↗
67. Simple-model for the equilibrium shape of He-4 crystals10.1103/PhysRevB.36.3598 ↗
68. Roughening transitions and surface tension in an hcp lattice with higher neighbor interactions10.1103/PhysRevB.58.4120 ↗
69. Surface energies of elemental crystals10.1038/sdata.2016.80 ↗
70. http://crystalium.materialsvirtuallab.org/.
71. Nuclear irradiation parameters of beryllium under fusion, fission and IFMIF irradiation conditions
72. Swelling, mechanical properties and microstructure of beryllium irradiated at 200 degrees C up to extremely high neutron doses10.1016/j.jnucmat.2007.03.253 ↗
73. Characterization of constrained beryllium pebble beds after neutron irradiation at HFR at high temperatures up to helium production of 3000 appm10.1016/j.fusengdes.2013.04.034 ↗
74. The effect of neutron irradiation on beryllium performance10.1016/S0920-3796(00)00306-9 ↗
75. Study of helium bubble evolution in highly neutron-irradiated beryllium by using x-ray micro-tomography and metallography methods10.1088/0031-8949/2011/T145/014012 ↗
76. TEM study of beryllium pebbles after neutron irradiation up to 3000 appm helium production10.1016/j.jnucmat.2013.07.050 ↗
77. Microstructural study of hydrogen-implanted beryllium10.1016/S0022-3115(98)00377-8 ↗
78. In-situ atomic-scale observation of irradiation-induced void formation10.1038/ncomms3288 ↗