Full-Potential KKR Calculations for Lattice Distortion of Impurities in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2013

AUTHORS

C. Liu , M. Asato , N. Fujima , T. Hoshino

ABSTRACT

The presence of a point defect in a crystal, such as a vacancy or an impurity atom, generally cause a displacement of the neighboring host atoms from their ideal lattice positions. For examples, the experimental results are shown in Refs.1–3. From the theoretical point of view the treatment of structural relaxation due to defects in crystals is a difficult task. The problem of the lattice distortion has been mostly dealt with on a phenomenological basis, e.g., by applying models of lattice statics or continuum theory. A reliable microscopic description of lattice relaxation effects based on first-principles electronic structure calculations requires very accurate total energies or forces and has mostly been attempted so far for simple metals and semiconductors on the basis of pseudopotential treatments. The difficulty arises mainly from the fact that energy differences due to local atomic displacements are quite small, of the order of 0.1 ev, compared with, e.g., the cohesive energy (~5eV) of the solid. At present we can calculate accurately the atomic volumes of impurities in transition metals, by using ab-initio all-electron calculations of the electronic structure of solids, based on the FPKKR Green’s function method and the density functional theory. Papanikolaou et al succeeded in calculating the atomic volumes of 3d, 4sp, 4d, and 5sp impurities in Cu [4]. We also succeeded in calculating the lattice relaxation energies of vacancies in Cu and Al [5].The aim of the present paper is to examine systematically the lattice relaxation due to the 3d and 4sp impurities (Sc-Ge) in Fe. In sec 2, we describe the calculational method. In sec 3 we show the calculated results. The present calculations reproduce very well the available experimental results for the lattice expansion or compression due to impurities in Fe [1,3]. More... »

PAGES

2821-2825

Book

TITLE

Proceedings of the 8th Pacific Rim International Congress on Advanced Materials and Processing

ISBN

978-3-319-48586-7
978-3-319-48764-9

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-3-319-48764-9_349

DOI

http://dx.doi.org/10.1007/978-3-319-48764-9_349

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1084689460


Indexing Status Check whether this publication has been indexed by Scopus and Web Of Science using the SN Indexing Status Tool
Incoming Citations Browse incoming citations for this publication using opencitations.net

JSON-LD is the canonical representation for SciGraph data.

TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT

[
  {
    "@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json", 
    "about": [
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/03", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Chemical Sciences", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0307", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Theoretical and Computational Chemistry", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "Graduate School of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan", 
          "id": "http://www.grid.ac/institutes/grid.263536.7", 
          "name": [
            "Graduate School of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Liu", 
        "givenName": "C.", 
        "id": "sg:person.016100003153.54", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016100003153.54"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Niihama National College of Technology, 792-8580, Niihama, Ehime, Japan", 
          "id": "http://www.grid.ac/institutes/grid.459878.f", 
          "name": [
            "Niihama National College of Technology, 792-8580, Niihama, Ehime, Japan"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Asato", 
        "givenName": "M.", 
        "id": "sg:person.010713056573.39", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010713056573.39"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Graduate School of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan", 
          "id": "http://www.grid.ac/institutes/grid.263536.7", 
          "name": [
            "Graduate School of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Fujima", 
        "givenName": "N.", 
        "id": "sg:person.010433664755.24", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010433664755.24"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Graduate School of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan", 
          "id": "http://www.grid.ac/institutes/grid.263536.7", 
          "name": [
            "Graduate School of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Hoshino", 
        "givenName": "T.", 
        "id": "sg:person.012573520635.21", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.012573520635.21"
        ], 
        "type": "Person"
      }
    ], 
    "datePublished": "2013", 
    "datePublishedReg": "2013-01-01", 
    "description": "The presence of a point defect in a crystal, such as a vacancy or an impurity atom, generally cause a displacement of the neighboring host atoms from their ideal lattice positions. For examples, the experimental results are shown in Refs.1\u20133. From the theoretical point of view the treatment of structural relaxation due to defects in crystals is a difficult task. The problem of the lattice distortion has been mostly dealt with on a phenomenological basis, e.g., by applying models of lattice statics or continuum theory. A reliable microscopic description of lattice relaxation effects based on first-principles electronic structure calculations requires very accurate total energies or forces and has mostly been attempted so far for simple metals and semiconductors on the basis of pseudopotential treatments. The difficulty arises mainly from the fact that energy differences due to local atomic displacements are quite small, of the order of 0.1 ev, compared with, e.g., the cohesive energy (~5eV) of the solid. At present we can calculate accurately the atomic volumes of impurities in transition metals, by using ab-initio all-electron calculations of the electronic structure of solids, based on the FPKKR Green\u2019s function method and the density functional theory. Papanikolaou et al succeeded in calculating the atomic volumes of 3d, 4sp, 4d, and 5sp impurities in Cu [4]. We also succeeded in calculating the lattice relaxation energies of vacancies in Cu and Al [5].The aim of the present paper is to examine systematically the lattice relaxation due to the 3d and 4sp impurities (Sc-Ge) in Fe. In sec 2, we describe the calculational method. In sec 3 we show the calculated results. The present calculations reproduce very well the available experimental results for the lattice expansion or compression due to impurities in Fe [1,3].", 
    "editor": [
      {
        "familyName": "Marquis", 
        "givenName": "Fernand", 
        "type": "Person"
      }
    ], 
    "genre": "chapter", 
    "id": "sg:pub.10.1007/978-3-319-48764-9_349", 
    "inLanguage": "en", 
    "isAccessibleForFree": false, 
    "isPartOf": {
      "isbn": [
        "978-3-319-48586-7", 
        "978-3-319-48764-9"
      ], 
      "name": "Proceedings of the 8th Pacific Rim International Congress on Advanced Materials and Processing", 
      "type": "Book"
    }, 
    "keywords": [
      "generalized-gradient approximation", 
      "lattice relaxation energy", 
      "atomic volume", 
      "Potential KKR Calculations", 
      "neighboring host atoms", 
      "lattice distortion", 
      "ideal lattice positions", 
      "lattice relaxation effects", 
      "accurate total energies", 
      "first-principles electronic structure calculations", 
      "pseudopotential treatment", 
      "Green's function method", 
      "electronic structure calculations", 
      "impurity atoms", 
      "relaxation energy", 
      "atomic displacements", 
      "KKR calculations", 
      "electron calculations", 
      "density functional theory", 
      "host atoms", 
      "local atomic displacements", 
      "lattice relaxation", 
      "microscopic description", 
      "present calculations", 
      "lattice positions", 
      "simple metals", 
      "electronic structure", 
      "structure calculations", 
      "available experimental results", 
      "relaxation effects", 
      "energy difference", 
      "point defects", 
      "functional theory", 
      "structural relaxation", 
      "total energy", 
      "dilute alloys", 
      "function method", 
      "cohesive energy", 
      "calculational methods", 
      "phenomenological basis", 
      "impurities", 
      "atoms", 
      "energy", 
      "lattice expansion", 
      "Sec 3", 
      "calculations", 
      "vacancies", 
      "crystals", 
      "experimental results", 
      "lattice statics", 
      "relaxation", 
      "transition metals", 
      "semiconductors", 
      "eV", 
      "continuum theory", 
      "et al", 
      "theoretical point", 
      "Fe", 
      "distortion", 
      "al", 
      "theory", 
      "sec 2", 
      "metals", 
      "Cu", 
      "approximation", 
      "solids", 
      "defects", 
      "structure", 
      "present paper", 
      "ref", 
      "displacement", 
      "alloy", 
      "static", 
      "description", 
      "force", 
      "results", 
      "method", 
      "position", 
      "expansion", 
      "order", 
      "basis", 
      "effect", 
      "volume", 
      "model", 
      "presence", 
      "example", 
      "compression", 
      "fact", 
      "point", 
      "view", 
      "paper", 
      "difficult task", 
      "problem", 
      "difficulties", 
      "differences", 
      "treatment", 
      "aim", 
      "task", 
      "reliable microscopic description", 
      "FPKKR Green\u2019s function method", 
      "Papanikolaou et al"
    ], 
    "name": "Full-Potential KKR Calculations for Lattice Distortion of Impurities in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation", 
    "pagination": "2821-2825", 
    "productId": [
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1084689460"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/978-3-319-48764-9_349"
        ]
      }
    ], 
    "publisher": {
      "name": "Springer Nature", 
      "type": "Organisation"
    }, 
    "sameAs": [
      "https://doi.org/10.1007/978-3-319-48764-9_349", 
      "https://app.dimensions.ai/details/publication/pub.1084689460"
    ], 
    "sdDataset": "chapters", 
    "sdDatePublished": "2022-01-01T19:07", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-springernature-scigraph/baseset/20220101/entities/gbq_results/chapter/chapter_118.jsonl", 
    "type": "Chapter", 
    "url": "https://doi.org/10.1007/978-3-319-48764-9_349"
  }
]
 

Download the RDF metadata as:  json-ld nt turtle xml License info

HOW TO GET THIS DATA PROGRAMMATICALLY:

JSON-LD is a popular format for linked data which is fully compatible with JSON.

curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/978-3-319-48764-9_349'

N-Triples is a line-based linked data format ideal for batch operations.

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/978-3-319-48764-9_349'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/978-3-319-48764-9_349'

RDF/XML is a standard XML format for linked data.

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/978-3-319-48764-9_349'


 

This table displays all metadata directly associated to this object as RDF triples.

185 TRIPLES      23 PREDICATES      127 URIs      120 LITERALS      7 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/978-3-319-48764-9_349 schema:about anzsrc-for:03
2 anzsrc-for:0307
3 schema:author N887a7d79ac1c4dcfacae83fd0f58088d
4 schema:datePublished 2013
5 schema:datePublishedReg 2013-01-01
6 schema:description The presence of a point defect in a crystal, such as a vacancy or an impurity atom, generally cause a displacement of the neighboring host atoms from their ideal lattice positions. For examples, the experimental results are shown in Refs.1–3. From the theoretical point of view the treatment of structural relaxation due to defects in crystals is a difficult task. The problem of the lattice distortion has been mostly dealt with on a phenomenological basis, e.g., by applying models of lattice statics or continuum theory. A reliable microscopic description of lattice relaxation effects based on first-principles electronic structure calculations requires very accurate total energies or forces and has mostly been attempted so far for simple metals and semiconductors on the basis of pseudopotential treatments. The difficulty arises mainly from the fact that energy differences due to local atomic displacements are quite small, of the order of 0.1 ev, compared with, e.g., the cohesive energy (~5eV) of the solid. At present we can calculate accurately the atomic volumes of impurities in transition metals, by using ab-initio all-electron calculations of the electronic structure of solids, based on the FPKKR Green’s function method and the density functional theory. Papanikolaou et al succeeded in calculating the atomic volumes of 3d, 4sp, 4d, and 5sp impurities in Cu [4]. We also succeeded in calculating the lattice relaxation energies of vacancies in Cu and Al [5].The aim of the present paper is to examine systematically the lattice relaxation due to the 3d and 4sp impurities (Sc-Ge) in Fe. In sec 2, we describe the calculational method. In sec 3 we show the calculated results. The present calculations reproduce very well the available experimental results for the lattice expansion or compression due to impurities in Fe [1,3].
7 schema:editor N4b1d9b52bbf94d008ae295886d4e6d0f
8 schema:genre chapter
9 schema:inLanguage en
10 schema:isAccessibleForFree false
11 schema:isPartOf N6ee02bc6f98640a2b4bf5161e7e0393f
12 schema:keywords Cu
13 FPKKR Green’s function method
14 Fe
15 Green's function method
16 KKR calculations
17 Papanikolaou et al
18 Potential KKR Calculations
19 Sec 3
20 accurate total energies
21 aim
22 al
23 alloy
24 approximation
25 atomic displacements
26 atomic volume
27 atoms
28 available experimental results
29 basis
30 calculational methods
31 calculations
32 cohesive energy
33 compression
34 continuum theory
35 crystals
36 defects
37 density functional theory
38 description
39 differences
40 difficult task
41 difficulties
42 dilute alloys
43 displacement
44 distortion
45 eV
46 effect
47 electron calculations
48 electronic structure
49 electronic structure calculations
50 energy
51 energy difference
52 et al
53 example
54 expansion
55 experimental results
56 fact
57 first-principles electronic structure calculations
58 force
59 function method
60 functional theory
61 generalized-gradient approximation
62 host atoms
63 ideal lattice positions
64 impurities
65 impurity atoms
66 lattice distortion
67 lattice expansion
68 lattice positions
69 lattice relaxation
70 lattice relaxation effects
71 lattice relaxation energy
72 lattice statics
73 local atomic displacements
74 metals
75 method
76 microscopic description
77 model
78 neighboring host atoms
79 order
80 paper
81 phenomenological basis
82 point
83 point defects
84 position
85 presence
86 present calculations
87 present paper
88 problem
89 pseudopotential treatment
90 ref
91 relaxation
92 relaxation effects
93 relaxation energy
94 reliable microscopic description
95 results
96 sec 2
97 semiconductors
98 simple metals
99 solids
100 static
101 structural relaxation
102 structure
103 structure calculations
104 task
105 theoretical point
106 theory
107 total energy
108 transition metals
109 treatment
110 vacancies
111 view
112 volume
113 schema:name Full-Potential KKR Calculations for Lattice Distortion of Impurities in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation
114 schema:pagination 2821-2825
115 schema:productId N3bcb20404bd74eed9a759804fbe9ec2c
116 N8dc9b187e7384dc2a06f61b9d3d3c53c
117 schema:publisher N891471a0d648438392a3aa9bdaaa4627
118 schema:sameAs https://app.dimensions.ai/details/publication/pub.1084689460
119 https://doi.org/10.1007/978-3-319-48764-9_349
120 schema:sdDatePublished 2022-01-01T19:07
121 schema:sdLicense https://scigraph.springernature.com/explorer/license/
122 schema:sdPublisher N67ba0bc530424006b60bbc7b67aff890
123 schema:url https://doi.org/10.1007/978-3-319-48764-9_349
124 sgo:license sg:explorer/license/
125 sgo:sdDataset chapters
126 rdf:type schema:Chapter
127 N3bcb20404bd74eed9a759804fbe9ec2c schema:name dimensions_id
128 schema:value pub.1084689460
129 rdf:type schema:PropertyValue
130 N3cc0b03d825d48acb16e80390dbbd93b rdf:first sg:person.012573520635.21
131 rdf:rest rdf:nil
132 N4b1d9b52bbf94d008ae295886d4e6d0f rdf:first N88df21c33e74427b8902c9b3a14de5c4
133 rdf:rest rdf:nil
134 N67ba0bc530424006b60bbc7b67aff890 schema:name Springer Nature - SN SciGraph project
135 rdf:type schema:Organization
136 N6ee02bc6f98640a2b4bf5161e7e0393f schema:isbn 978-3-319-48586-7
137 978-3-319-48764-9
138 schema:name Proceedings of the 8th Pacific Rim International Congress on Advanced Materials and Processing
139 rdf:type schema:Book
140 N887a7d79ac1c4dcfacae83fd0f58088d rdf:first sg:person.016100003153.54
141 rdf:rest Nc963e9a724884393ae44ec226c79b292
142 N88df21c33e74427b8902c9b3a14de5c4 schema:familyName Marquis
143 schema:givenName Fernand
144 rdf:type schema:Person
145 N891471a0d648438392a3aa9bdaaa4627 schema:name Springer Nature
146 rdf:type schema:Organisation
147 N8dc9b187e7384dc2a06f61b9d3d3c53c schema:name doi
148 schema:value 10.1007/978-3-319-48764-9_349
149 rdf:type schema:PropertyValue
150 Nb274dd8870b045b7b7c7b5e04cac8038 rdf:first sg:person.010433664755.24
151 rdf:rest N3cc0b03d825d48acb16e80390dbbd93b
152 Nc963e9a724884393ae44ec226c79b292 rdf:first sg:person.010713056573.39
153 rdf:rest Nb274dd8870b045b7b7c7b5e04cac8038
154 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
155 schema:name Chemical Sciences
156 rdf:type schema:DefinedTerm
157 anzsrc-for:0307 schema:inDefinedTermSet anzsrc-for:
158 schema:name Theoretical and Computational Chemistry
159 rdf:type schema:DefinedTerm
160 sg:person.010433664755.24 schema:affiliation grid-institutes:grid.263536.7
161 schema:familyName Fujima
162 schema:givenName N.
163 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010433664755.24
164 rdf:type schema:Person
165 sg:person.010713056573.39 schema:affiliation grid-institutes:grid.459878.f
166 schema:familyName Asato
167 schema:givenName M.
168 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010713056573.39
169 rdf:type schema:Person
170 sg:person.012573520635.21 schema:affiliation grid-institutes:grid.263536.7
171 schema:familyName Hoshino
172 schema:givenName T.
173 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.012573520635.21
174 rdf:type schema:Person
175 sg:person.016100003153.54 schema:affiliation grid-institutes:grid.263536.7
176 schema:familyName Liu
177 schema:givenName C.
178 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016100003153.54
179 rdf:type schema:Person
180 grid-institutes:grid.263536.7 schema:alternateName Graduate School of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan
181 schema:name Graduate School of Engineering, Shizuoka University, 432-8561, Hamamatsu, Japan
182 rdf:type schema:Organization
183 grid-institutes:grid.459878.f schema:alternateName Niihama National College of Technology, 792-8580, Niihama, Ehime, Japan
184 schema:name Niihama National College of Technology, 792-8580, Niihama, Ehime, Japan
185 rdf:type schema:Organization
 




Preview window. Press ESC to close (or click here)


...