Chemical bonding analysis in Ti

A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1−x Al x N and Ti1−x−y Al x Ta y N systems was performed by means of ab initio...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Eremeev, S.V. [verfasserIn] Shugurov, A.R. [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2020

Schlagwörter:	Ti Chemical bonding analysis Density functional theory

Übergeordnetes Werk:	Enthalten in: Surface and coatings technology - Amsterdam [u.a.] : Elsevier Science, 1986, 395
Übergeordnetes Werk:	volume:395

DOI / URN:	10.1016/j.surfcoat.2020.125802

Katalog-ID:	ELV004224728

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520			\|a A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1−x Al x N and Ti1−x−y Al x Ta y N systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique. Progressive changes in the character of interatomic chemical bonding were revealed when sequentially alloyed TiN with Al and Ta. Alloying TiN with Al leads to the change in the TiN bonding character from ionic to covalent, whereas AlN bonds being strongly ionic. The following alloying of Ti1−x Al x N solid solutions with Ta results in a significant reduction of the ionicity of the AlN bonds, while retaining the covalency of the TiN bonds. In addition, alloying with Ta introduces metallic character of chemical bonding in Ti1−x−y Al x Ta y N, with the degree of metallicity increasing with growing Ta concentration. The gain in metallicity was found to be provided not only by TaTa bonds, which make the main contribution, but also by TaN bonds, which have covalent-metallic character. A strong dependence of bonding energies in Ti1−x Al x N and Ti1−x−y Al x Ta y N on local atomic surrounding was found.
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author_variant	s e se a s as
matchkey_str	article:02578972:2020----::hmclodnaa
hierarchy_sort_str	2020
bklnumber	52.78 51.20
publishDate	2020
allfields	10.1016/j.surfcoat.2020.125802 doi (DE-627)ELV004224728 (ELSEVIER)S0257-8972(20)30471-0 DE-627 ger DE-627 rda eng 620 670 DE-600 52.78 bkl 51.20 bkl Eremeev, S.V. verfasserin (orcid)0000-0002-9477-3017 aut Chemical bonding analysis in Ti 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1−x Al x N and Ti1−x−y Al x Ta y N systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique. Progressive changes in the character of interatomic chemical bonding were revealed when sequentially alloyed TiN with Al and Ta. Alloying TiN with Al leads to the change in the TiN bonding character from ionic to covalent, whereas AlN bonds being strongly ionic. The following alloying of Ti1−x Al x N solid solutions with Ta results in a significant reduction of the ionicity of the AlN bonds, while retaining the covalency of the TiN bonds. In addition, alloying with Ta introduces metallic character of chemical bonding in Ti1−x−y Al x Ta y N, with the degree of metallicity increasing with growing Ta concentration. The gain in metallicity was found to be provided not only by TaTa bonds, which make the main contribution, but also by TaN bonds, which have covalent-metallic character. A strong dependence of bonding energies in Ti1−x Al x N and Ti1−x−y Al x Ta y N on local atomic surrounding was found. Ti Chemical bonding analysis Density functional theory Shugurov, A.R. verfasserin aut Enthalten in Surface and coatings technology Amsterdam [u.a.] : Elsevier Science, 1986 395 Online-Ressource (DE-627)308447522 (DE-600)1502240-7 (DE-576)098474049 0257-8972 nnns volume:395 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_63 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_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 52.78 Oberflächentechnik Wärmebehandlung 51.20 Werkstoffoberflächeneigenschaften AR 395
spelling	10.1016/j.surfcoat.2020.125802 doi (DE-627)ELV004224728 (ELSEVIER)S0257-8972(20)30471-0 DE-627 ger DE-627 rda eng 620 670 DE-600 52.78 bkl 51.20 bkl Eremeev, S.V. verfasserin (orcid)0000-0002-9477-3017 aut Chemical bonding analysis in Ti 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1−x Al x N and Ti1−x−y Al x Ta y N systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique. Progressive changes in the character of interatomic chemical bonding were revealed when sequentially alloyed TiN with Al and Ta. Alloying TiN with Al leads to the change in the TiN bonding character from ionic to covalent, whereas AlN bonds being strongly ionic. The following alloying of Ti1−x Al x N solid solutions with Ta results in a significant reduction of the ionicity of the AlN bonds, while retaining the covalency of the TiN bonds. In addition, alloying with Ta introduces metallic character of chemical bonding in Ti1−x−y Al x Ta y N, with the degree of metallicity increasing with growing Ta concentration. The gain in metallicity was found to be provided not only by TaTa bonds, which make the main contribution, but also by TaN bonds, which have covalent-metallic character. A strong dependence of bonding energies in Ti1−x Al x N and Ti1−x−y Al x Ta y N on local atomic surrounding was found. Ti Chemical bonding analysis Density functional theory Shugurov, A.R. verfasserin aut Enthalten in Surface and coatings technology Amsterdam [u.a.] : Elsevier Science, 1986 395 Online-Ressource (DE-627)308447522 (DE-600)1502240-7 (DE-576)098474049 0257-8972 nnns volume:395 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_63 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_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 52.78 Oberflächentechnik Wärmebehandlung 51.20 Werkstoffoberflächeneigenschaften AR 395
allfields_unstemmed	10.1016/j.surfcoat.2020.125802 doi (DE-627)ELV004224728 (ELSEVIER)S0257-8972(20)30471-0 DE-627 ger DE-627 rda eng 620 670 DE-600 52.78 bkl 51.20 bkl Eremeev, S.V. verfasserin (orcid)0000-0002-9477-3017 aut Chemical bonding analysis in Ti 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1−x Al x N and Ti1−x−y Al x Ta y N systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique. Progressive changes in the character of interatomic chemical bonding were revealed when sequentially alloyed TiN with Al and Ta. Alloying TiN with Al leads to the change in the TiN bonding character from ionic to covalent, whereas AlN bonds being strongly ionic. The following alloying of Ti1−x Al x N solid solutions with Ta results in a significant reduction of the ionicity of the AlN bonds, while retaining the covalency of the TiN bonds. In addition, alloying with Ta introduces metallic character of chemical bonding in Ti1−x−y Al x Ta y N, with the degree of metallicity increasing with growing Ta concentration. The gain in metallicity was found to be provided not only by TaTa bonds, which make the main contribution, but also by TaN bonds, which have covalent-metallic character. A strong dependence of bonding energies in Ti1−x Al x N and Ti1−x−y Al x Ta y N on local atomic surrounding was found. Ti Chemical bonding analysis Density functional theory Shugurov, A.R. verfasserin aut Enthalten in Surface and coatings technology Amsterdam [u.a.] : Elsevier Science, 1986 395 Online-Ressource (DE-627)308447522 (DE-600)1502240-7 (DE-576)098474049 0257-8972 nnns volume:395 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_63 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_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 52.78 Oberflächentechnik Wärmebehandlung 51.20 Werkstoffoberflächeneigenschaften AR 395
allfieldsGer	10.1016/j.surfcoat.2020.125802 doi (DE-627)ELV004224728 (ELSEVIER)S0257-8972(20)30471-0 DE-627 ger DE-627 rda eng 620 670 DE-600 52.78 bkl 51.20 bkl Eremeev, S.V. verfasserin (orcid)0000-0002-9477-3017 aut Chemical bonding analysis in Ti 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1−x Al x N and Ti1−x−y Al x Ta y N systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique. Progressive changes in the character of interatomic chemical bonding were revealed when sequentially alloyed TiN with Al and Ta. Alloying TiN with Al leads to the change in the TiN bonding character from ionic to covalent, whereas AlN bonds being strongly ionic. The following alloying of Ti1−x Al x N solid solutions with Ta results in a significant reduction of the ionicity of the AlN bonds, while retaining the covalency of the TiN bonds. In addition, alloying with Ta introduces metallic character of chemical bonding in Ti1−x−y Al x Ta y N, with the degree of metallicity increasing with growing Ta concentration. The gain in metallicity was found to be provided not only by TaTa bonds, which make the main contribution, but also by TaN bonds, which have covalent-metallic character. A strong dependence of bonding energies in Ti1−x Al x N and Ti1−x−y Al x Ta y N on local atomic surrounding was found. Ti Chemical bonding analysis Density functional theory Shugurov, A.R. verfasserin aut Enthalten in Surface and coatings technology Amsterdam [u.a.] : Elsevier Science, 1986 395 Online-Ressource (DE-627)308447522 (DE-600)1502240-7 (DE-576)098474049 0257-8972 nnns volume:395 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_63 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_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 52.78 Oberflächentechnik Wärmebehandlung 51.20 Werkstoffoberflächeneigenschaften AR 395
allfieldsSound	10.1016/j.surfcoat.2020.125802 doi (DE-627)ELV004224728 (ELSEVIER)S0257-8972(20)30471-0 DE-627 ger DE-627 rda eng 620 670 DE-600 52.78 bkl 51.20 bkl Eremeev, S.V. verfasserin (orcid)0000-0002-9477-3017 aut Chemical bonding analysis in Ti 2020 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1−x Al x N and Ti1−x−y Al x Ta y N systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique. Progressive changes in the character of interatomic chemical bonding were revealed when sequentially alloyed TiN with Al and Ta. Alloying TiN with Al leads to the change in the TiN bonding character from ionic to covalent, whereas AlN bonds being strongly ionic. The following alloying of Ti1−x Al x N solid solutions with Ta results in a significant reduction of the ionicity of the AlN bonds, while retaining the covalency of the TiN bonds. In addition, alloying with Ta introduces metallic character of chemical bonding in Ti1−x−y Al x Ta y N, with the degree of metallicity increasing with growing Ta concentration. The gain in metallicity was found to be provided not only by TaTa bonds, which make the main contribution, but also by TaN bonds, which have covalent-metallic character. A strong dependence of bonding energies in Ti1−x Al x N and Ti1−x−y Al x Ta y N on local atomic surrounding was found. Ti Chemical bonding analysis Density functional theory Shugurov, A.R. verfasserin aut Enthalten in Surface and coatings technology Amsterdam [u.a.] : Elsevier Science, 1986 395 Online-Ressource (DE-627)308447522 (DE-600)1502240-7 (DE-576)098474049 0257-8972 nnns volume:395 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_63 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_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 52.78 Oberflächentechnik Wärmebehandlung 51.20 Werkstoffoberflächeneigenschaften AR 395
language	English
source	Enthalten in Surface and coatings technology 395 volume:395
sourceStr	Enthalten in Surface and coatings technology 395 volume:395
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title_auth	Chemical bonding analysis in Ti
abstract	A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1−x Al x N and Ti1−x−y Al x Ta y N systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique. Progressive changes in the character of interatomic chemical bonding were revealed when sequentially alloyed TiN with Al and Ta. Alloying TiN with Al leads to the change in the TiN bonding character from ionic to covalent, whereas AlN bonds being strongly ionic. The following alloying of Ti1−x Al x N solid solutions with Ta results in a significant reduction of the ionicity of the AlN bonds, while retaining the covalency of the TiN bonds. In addition, alloying with Ta introduces metallic character of chemical bonding in Ti1−x−y Al x Ta y N, with the degree of metallicity increasing with growing Ta concentration. The gain in metallicity was found to be provided not only by TaTa bonds, which make the main contribution, but also by TaN bonds, which have covalent-metallic character. A strong dependence of bonding energies in Ti1−x Al x N and Ti1−x−y Al x Ta y N on local atomic surrounding was found.
abstractGer	A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1−x Al x N and Ti1−x−y Al x Ta y N systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique. Progressive changes in the character of interatomic chemical bonding were revealed when sequentially alloyed TiN with Al and Ta. Alloying TiN with Al leads to the change in the TiN bonding character from ionic to covalent, whereas AlN bonds being strongly ionic. The following alloying of Ti1−x Al x N solid solutions with Ta results in a significant reduction of the ionicity of the AlN bonds, while retaining the covalency of the TiN bonds. In addition, alloying with Ta introduces metallic character of chemical bonding in Ti1−x−y Al x Ta y N, with the degree of metallicity increasing with growing Ta concentration. The gain in metallicity was found to be provided not only by TaTa bonds, which make the main contribution, but also by TaN bonds, which have covalent-metallic character. A strong dependence of bonding energies in Ti1−x Al x N and Ti1−x−y Al x Ta y N on local atomic surrounding was found.
abstract_unstemmed	A comprehensive study of the evolution of electronic structure and chemical bonding in disordered Ti1−x Al x N and Ti1−x−y Al x Ta y N systems was performed by means of ab initio density functional theory calculations using crystal orbital Hamilton population technique. Progressive changes in the character of interatomic chemical bonding were revealed when sequentially alloyed TiN with Al and Ta. Alloying TiN with Al leads to the change in the TiN bonding character from ionic to covalent, whereas AlN bonds being strongly ionic. The following alloying of Ti1−x Al x N solid solutions with Ta results in a significant reduction of the ionicity of the AlN bonds, while retaining the covalency of the TiN bonds. In addition, alloying with Ta introduces metallic character of chemical bonding in Ti1−x−y Al x Ta y N, with the degree of metallicity increasing with growing Ta concentration. The gain in metallicity was found to be provided not only by TaTa bonds, which make the main contribution, but also by TaN bonds, which have covalent-metallic character. A strong dependence of bonding energies in Ti1−x Al x N and Ti1−x−y Al x Ta y N on local atomic surrounding was found.
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title_short	Chemical bonding analysis in Ti
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Progressive changes in the character of interatomic chemical bonding were revealed when sequentially alloyed TiN with Al and Ta. Alloying TiN with Al leads to the change in the TiN bonding character from ionic to covalent, whereas AlN bonds being strongly ionic. The following alloying of Ti1−x Al x N solid solutions with Ta results in a significant reduction of the ionicity of the AlN bonds, while retaining the covalency of the TiN bonds. In addition, alloying with Ta introduces metallic character of chemical bonding in Ti1−x−y Al x Ta y N, with the degree of metallicity increasing with growing Ta concentration. The gain in metallicity was found to be provided not only by TaTa bonds, which make the main contribution, but also by TaN bonds, which have covalent-metallic character. A strong dependence of bonding energies in Ti1−x Al x N and Ti1−x−y Al x Ta y N on local atomic surrounding was found.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Ti</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Chemical bonding analysis</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Density functional theory</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Shugurov, A.R.</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Surface and coatings technology</subfield><subfield code="d">Amsterdam [u.a.] : Elsevier Science, 1986</subfield><subfield code="g">395</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)308447522</subfield><subfield code="w">(DE-600)1502240-7</subfield><subfield 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Chemical bonding analysis in Ti

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