The prediction of Al

The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this...
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Gespeichert in:

Autor*in:	Zhang, Jinhao [verfasserIn] Wang, Aiqin [verfasserIn] Liang, Tingting [verfasserIn] Xie, Jingpei [verfasserIn] Zhang, Youcheng [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	First-principles Adhesion work Atomic structure Electronic properties Al

Übergeordnetes Werk:	Enthalten in: Physica / B - Amsterdam : Elsevier, 1988, 661
Übergeordnetes Werk:	volume:661

DOI / URN:	10.1016/j.physb.2023.414931

Katalog-ID:	ELV009733523

Internformat


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520			\|a The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this work, four different interface models are considered. Among them, the AlA terminal, one of the four terminals on the surface of Al2Cu(110), exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The Cu-3d and Al-3p states at its interface exhibit hybridization. Electronic analysis has shown that the covalent and metallic bonds between the Al and Cu atoms at the interface are the main sources of the interfacial bonding. The results discussed above offer critical recommendations for enhancing the interfacial stability and strength of Cu/Al layered composites.
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700	1		\|a Wang, Aiqin \|e verfasserin \|4 aut
700	1		\|a Liang, Tingting \|e verfasserin \|4 aut
700	1		\|a Xie, Jingpei \|e verfasserin \|4 aut
700	1		\|a Zhang, Youcheng \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Physica / B \|d Amsterdam : Elsevier, 1988 \|g 661 \|h Online-Ressource \|w (DE-627)266015093 \|w (DE-600)1466579-7 \|w (DE-576)074959840 \|x 1873-2135 \|7 nnns
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publishDate	2023
allfields	10.1016/j.physb.2023.414931 doi (DE-627)ELV009733523 (ELSEVIER)S0921-4526(23)00298-3 DE-627 ger DE-627 rda eng 530 VZ 33.60 bkl 51.00 bkl Zhang, Jinhao verfasserin aut The prediction of Al 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this work, four different interface models are considered. Among them, the AlA terminal, one of the four terminals on the surface of Al2Cu(110), exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The Cu-3d and Al-3p states at its interface exhibit hybridization. Electronic analysis has shown that the covalent and metallic bonds between the Al and Cu atoms at the interface are the main sources of the interfacial bonding. The results discussed above offer critical recommendations for enhancing the interfacial stability and strength of Cu/Al layered composites. First-principles Adhesion work Atomic structure Electronic properties Al Wang, Aiqin verfasserin aut Liang, Tingting verfasserin aut Xie, Jingpei verfasserin aut Zhang, Youcheng verfasserin aut Enthalten in Physica / B Amsterdam : Elsevier, 1988 661 Online-Ressource (DE-627)266015093 (DE-600)1466579-7 (DE-576)074959840 1873-2135 nnns volume:661 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 661
spelling	10.1016/j.physb.2023.414931 doi (DE-627)ELV009733523 (ELSEVIER)S0921-4526(23)00298-3 DE-627 ger DE-627 rda eng 530 VZ 33.60 bkl 51.00 bkl Zhang, Jinhao verfasserin aut The prediction of Al 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this work, four different interface models are considered. Among them, the AlA terminal, one of the four terminals on the surface of Al2Cu(110), exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The Cu-3d and Al-3p states at its interface exhibit hybridization. Electronic analysis has shown that the covalent and metallic bonds between the Al and Cu atoms at the interface are the main sources of the interfacial bonding. The results discussed above offer critical recommendations for enhancing the interfacial stability and strength of Cu/Al layered composites. First-principles Adhesion work Atomic structure Electronic properties Al Wang, Aiqin verfasserin aut Liang, Tingting verfasserin aut Xie, Jingpei verfasserin aut Zhang, Youcheng verfasserin aut Enthalten in Physica / B Amsterdam : Elsevier, 1988 661 Online-Ressource (DE-627)266015093 (DE-600)1466579-7 (DE-576)074959840 1873-2135 nnns volume:661 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 661
allfields_unstemmed	10.1016/j.physb.2023.414931 doi (DE-627)ELV009733523 (ELSEVIER)S0921-4526(23)00298-3 DE-627 ger DE-627 rda eng 530 VZ 33.60 bkl 51.00 bkl Zhang, Jinhao verfasserin aut The prediction of Al 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this work, four different interface models are considered. Among them, the AlA terminal, one of the four terminals on the surface of Al2Cu(110), exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The Cu-3d and Al-3p states at its interface exhibit hybridization. Electronic analysis has shown that the covalent and metallic bonds between the Al and Cu atoms at the interface are the main sources of the interfacial bonding. The results discussed above offer critical recommendations for enhancing the interfacial stability and strength of Cu/Al layered composites. First-principles Adhesion work Atomic structure Electronic properties Al Wang, Aiqin verfasserin aut Liang, Tingting verfasserin aut Xie, Jingpei verfasserin aut Zhang, Youcheng verfasserin aut Enthalten in Physica / B Amsterdam : Elsevier, 1988 661 Online-Ressource (DE-627)266015093 (DE-600)1466579-7 (DE-576)074959840 1873-2135 nnns volume:661 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 661
allfieldsGer	10.1016/j.physb.2023.414931 doi (DE-627)ELV009733523 (ELSEVIER)S0921-4526(23)00298-3 DE-627 ger DE-627 rda eng 530 VZ 33.60 bkl 51.00 bkl Zhang, Jinhao verfasserin aut The prediction of Al 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this work, four different interface models are considered. Among them, the AlA terminal, one of the four terminals on the surface of Al2Cu(110), exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The Cu-3d and Al-3p states at its interface exhibit hybridization. Electronic analysis has shown that the covalent and metallic bonds between the Al and Cu atoms at the interface are the main sources of the interfacial bonding. The results discussed above offer critical recommendations for enhancing the interfacial stability and strength of Cu/Al layered composites. First-principles Adhesion work Atomic structure Electronic properties Al Wang, Aiqin verfasserin aut Liang, Tingting verfasserin aut Xie, Jingpei verfasserin aut Zhang, Youcheng verfasserin aut Enthalten in Physica / B Amsterdam : Elsevier, 1988 661 Online-Ressource (DE-627)266015093 (DE-600)1466579-7 (DE-576)074959840 1873-2135 nnns volume:661 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 661
allfieldsSound	10.1016/j.physb.2023.414931 doi (DE-627)ELV009733523 (ELSEVIER)S0921-4526(23)00298-3 DE-627 ger DE-627 rda eng 530 VZ 33.60 bkl 51.00 bkl Zhang, Jinhao verfasserin aut The prediction of Al 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this work, four different interface models are considered. Among them, the AlA terminal, one of the four terminals on the surface of Al2Cu(110), exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The Cu-3d and Al-3p states at its interface exhibit hybridization. Electronic analysis has shown that the covalent and metallic bonds between the Al and Cu atoms at the interface are the main sources of the interfacial bonding. The results discussed above offer critical recommendations for enhancing the interfacial stability and strength of Cu/Al layered composites. First-principles Adhesion work Atomic structure Electronic properties Al Wang, Aiqin verfasserin aut Liang, Tingting verfasserin aut Xie, Jingpei verfasserin aut Zhang, Youcheng verfasserin aut Enthalten in Physica / B Amsterdam : Elsevier, 1988 661 Online-Ressource (DE-627)266015093 (DE-600)1466579-7 (DE-576)074959840 1873-2135 nnns volume:661 GBV_USEFLAG_U SYSFLAG_U GBV_ELV GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 661
language	English
source	Enthalten in Physica / B 661 volume:661
sourceStr	Enthalten in Physica / B 661 volume:661
format_phy_str_mv	Article
bklname	Kondensierte Materie: Allgemeines Werkstoffkunde: Allgemeines
institution	findex.gbv.de
topic_facet	First-principles Adhesion work Atomic structure Electronic properties Al
dewey-raw	530
isfreeaccess_bool	false
container_title	Physica / B
authorswithroles_txt_mv	Zhang, Jinhao @@aut@@ Wang, Aiqin @@aut@@ Liang, Tingting @@aut@@ Xie, Jingpei @@aut@@ Zhang, Youcheng @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	266015093
dewey-sort	3530
id	ELV009733523
language_de	englisch
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author	Zhang, Jinhao
spellingShingle	Zhang, Jinhao ddc 530 bkl 33.60 bkl 51.00 misc First-principles misc Adhesion work misc Atomic structure misc Electronic properties misc Al The prediction of Al
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topic_title	530 VZ 33.60 bkl 51.00 bkl The prediction of Al First-principles Adhesion work Atomic structure Electronic properties Al
topic	ddc 530 bkl 33.60 bkl 51.00 misc First-principles misc Adhesion work misc Atomic structure misc Electronic properties misc Al
topic_unstemmed	ddc 530 bkl 33.60 bkl 51.00 misc First-principles misc Adhesion work misc Atomic structure misc Electronic properties misc Al
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title	The prediction of Al
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title_full	The prediction of Al
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title_sort	the prediction of al
title_auth	The prediction of Al
abstract	The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this work, four different interface models are considered. Among them, the AlA terminal, one of the four terminals on the surface of Al2Cu(110), exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The Cu-3d and Al-3p states at its interface exhibit hybridization. Electronic analysis has shown that the covalent and metallic bonds between the Al and Cu atoms at the interface are the main sources of the interfacial bonding. The results discussed above offer critical recommendations for enhancing the interfacial stability and strength of Cu/Al layered composites.
abstractGer	The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this work, four different interface models are considered. Among them, the AlA terminal, one of the four terminals on the surface of Al2Cu(110), exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The Cu-3d and Al-3p states at its interface exhibit hybridization. Electronic analysis has shown that the covalent and metallic bonds between the Al and Cu atoms at the interface are the main sources of the interfacial bonding. The results discussed above offer critical recommendations for enhancing the interfacial stability and strength of Cu/Al layered composites.
abstract_unstemmed	The interfacial structure is critical in the practical application of layered materials. To comprehend the interfacial bonding of Cu/Al layered composites more deeply, the interface binding properties at the Al2Cu(110)/Cu(111) interface were investigated using first-principles calculations. In this work, four different interface models are considered. Among them, the AlA terminal, one of the four terminals on the surface of Al2Cu(110), exhibited the best stability among the Al2Cu/Cu interfaces, with the maximum adhesion work (3.094 J/m2) and the lowest interfacial energy. The Cu-3d and Al-3p states at its interface exhibit hybridization. Electronic analysis has shown that the covalent and metallic bonds between the Al and Cu atoms at the interface are the main sources of the interfacial bonding. The results discussed above offer critical recommendations for enhancing the interfacial stability and strength of Cu/Al layered composites.
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title_short	The prediction of Al
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author2	Wang, Aiqin Liang, Tingting Xie, Jingpei Zhang, Youcheng
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