New ultra-incompressible phases of NbB4 predicted from first principles
Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 ph...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Li, Xiao-Feng [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2017transfer abstract |
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| Schlagwörter: |
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| Umfang: |
6 |
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| Übergeordnetes Werk: |
Enthalten in: Transient response and failure of medium density fibreboard panels subjected to air-blast loading - Langdon, G.S. ELSEVIER, 2021, Amsterdam |
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| Übergeordnetes Werk: |
volume:381 ; year:2017 ; number:4 ; day:30 ; month:01 ; pages:362-367 ; extent:6 |
| Links: |
|---|
| DOI / URN: |
10.1016/j.physleta.2016.11.001 |
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ELV035906928 |
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| 520 | |a Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. | ||
| 520 | |a Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. | ||
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10.1016/j.physleta.2016.11.001 doi GBVA2017011000023.pica (DE-627)ELV035906928 (ELSEVIER)S0375-9601(16)30669-7 DE-627 ger DE-627 rakwb eng 530 530 DE-600 670 VZ 51.75 bkl Li, Xiao-Feng verfasserin aut New ultra-incompressible phases of NbB4 predicted from first principles 2017transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. Electronic structure Elsevier First-principles Elsevier Transition metal borides Elsevier Han, Li-Gang oth Hou, Yunshan oth Yan, Haiyan oth Hu, Zi-Yu oth Zhang, Sheng-Li oth Enthalten in North-Holland Publ Langdon, G.S. ELSEVIER Transient response and failure of medium density fibreboard panels subjected to air-blast loading 2021 Amsterdam (DE-627)ELV006407811 volume:381 year:2017 number:4 day:30 month:01 pages:362-367 extent:6 https://doi.org/10.1016/j.physleta.2016.11.001 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 51.75 Verbundwerkstoffe Schichtstoffe VZ AR 381 2017 4 30 0130 362-367 6 045F 530 |
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10.1016/j.physleta.2016.11.001 doi GBVA2017011000023.pica (DE-627)ELV035906928 (ELSEVIER)S0375-9601(16)30669-7 DE-627 ger DE-627 rakwb eng 530 530 DE-600 670 VZ 51.75 bkl Li, Xiao-Feng verfasserin aut New ultra-incompressible phases of NbB4 predicted from first principles 2017transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. Electronic structure Elsevier First-principles Elsevier Transition metal borides Elsevier Han, Li-Gang oth Hou, Yunshan oth Yan, Haiyan oth Hu, Zi-Yu oth Zhang, Sheng-Li oth Enthalten in North-Holland Publ Langdon, G.S. ELSEVIER Transient response and failure of medium density fibreboard panels subjected to air-blast loading 2021 Amsterdam (DE-627)ELV006407811 volume:381 year:2017 number:4 day:30 month:01 pages:362-367 extent:6 https://doi.org/10.1016/j.physleta.2016.11.001 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 51.75 Verbundwerkstoffe Schichtstoffe VZ AR 381 2017 4 30 0130 362-367 6 045F 530 |
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10.1016/j.physleta.2016.11.001 doi GBVA2017011000023.pica (DE-627)ELV035906928 (ELSEVIER)S0375-9601(16)30669-7 DE-627 ger DE-627 rakwb eng 530 530 DE-600 670 VZ 51.75 bkl Li, Xiao-Feng verfasserin aut New ultra-incompressible phases of NbB4 predicted from first principles 2017transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. Electronic structure Elsevier First-principles Elsevier Transition metal borides Elsevier Han, Li-Gang oth Hou, Yunshan oth Yan, Haiyan oth Hu, Zi-Yu oth Zhang, Sheng-Li oth Enthalten in North-Holland Publ Langdon, G.S. ELSEVIER Transient response and failure of medium density fibreboard panels subjected to air-blast loading 2021 Amsterdam (DE-627)ELV006407811 volume:381 year:2017 number:4 day:30 month:01 pages:362-367 extent:6 https://doi.org/10.1016/j.physleta.2016.11.001 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 51.75 Verbundwerkstoffe Schichtstoffe VZ AR 381 2017 4 30 0130 362-367 6 045F 530 |
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10.1016/j.physleta.2016.11.001 doi GBVA2017011000023.pica (DE-627)ELV035906928 (ELSEVIER)S0375-9601(16)30669-7 DE-627 ger DE-627 rakwb eng 530 530 DE-600 670 VZ 51.75 bkl Li, Xiao-Feng verfasserin aut New ultra-incompressible phases of NbB4 predicted from first principles 2017transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. Electronic structure Elsevier First-principles Elsevier Transition metal borides Elsevier Han, Li-Gang oth Hou, Yunshan oth Yan, Haiyan oth Hu, Zi-Yu oth Zhang, Sheng-Li oth Enthalten in North-Holland Publ Langdon, G.S. ELSEVIER Transient response and failure of medium density fibreboard panels subjected to air-blast loading 2021 Amsterdam (DE-627)ELV006407811 volume:381 year:2017 number:4 day:30 month:01 pages:362-367 extent:6 https://doi.org/10.1016/j.physleta.2016.11.001 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 51.75 Verbundwerkstoffe Schichtstoffe VZ AR 381 2017 4 30 0130 362-367 6 045F 530 |
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10.1016/j.physleta.2016.11.001 doi GBVA2017011000023.pica (DE-627)ELV035906928 (ELSEVIER)S0375-9601(16)30669-7 DE-627 ger DE-627 rakwb eng 530 530 DE-600 670 VZ 51.75 bkl Li, Xiao-Feng verfasserin aut New ultra-incompressible phases of NbB4 predicted from first principles 2017transfer abstract 6 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. Electronic structure Elsevier First-principles Elsevier Transition metal borides Elsevier Han, Li-Gang oth Hou, Yunshan oth Yan, Haiyan oth Hu, Zi-Yu oth Zhang, Sheng-Li oth Enthalten in North-Holland Publ Langdon, G.S. ELSEVIER Transient response and failure of medium density fibreboard panels subjected to air-blast loading 2021 Amsterdam (DE-627)ELV006407811 volume:381 year:2017 number:4 day:30 month:01 pages:362-367 extent:6 https://doi.org/10.1016/j.physleta.2016.11.001 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 51.75 Verbundwerkstoffe Schichtstoffe VZ AR 381 2017 4 30 0130 362-367 6 045F 530 |
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Li, Xiao-Feng |
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Li, Xiao-Feng ddc 530 ddc 670 bkl 51.75 Elsevier Electronic structure Elsevier First-principles Elsevier Transition metal borides New ultra-incompressible phases of NbB4 predicted from first principles |
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Transient response and failure of medium density fibreboard panels subjected to air-blast loading |
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Transient response and failure of medium density fibreboard panels subjected to air-blast loading |
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Transient response and failure of medium density fibreboard panels subjected to air-blast loading |
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new ultra-incompressible phases of nbb4 predicted from first principles |
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New ultra-incompressible phases of NbB4 predicted from first principles |
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Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. |
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Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. |
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Unraveling the specific structures of transition metal polyborides is critical for understanding their underlying physical and electronic properties. Using an ab initio particle swarm optimization algorithm for the crystal structure determination, we have predicted the monoclinic C 2 / c and Amm2 phases as the stable structures for NbB4. It is firstly found that the C 2 / c phase transforms to Amm2 phase at about 42 GPa. Intriguingly, both phases are dynamically and mechanically stable at the ambient conditions. Furthermore, both phases of NbB4 have high bulk and shear moduli and a low Poisson's ratio and can be classified as ultra-incompressible materials. Besides, the strong covalent bonding nature of NbB4 polymorphs was confirmed by the ELF analysis. We hope that these findings will stimulate experimental work on synthesis of this technologically important material. |
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New ultra-incompressible phases of NbB4 predicted from first principles |
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Han, Li-Gang Hou, Yunshan Yan, Haiyan Hu, Zi-Yu Zhang, Sheng-Li |
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