<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1665-3521</journal-id>
<journal-title><![CDATA[Superficies y vacío]]></journal-title>
<abbrev-journal-title><![CDATA[Superf. vacío]]></abbrev-journal-title>
<issn>1665-3521</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1665-35212024000100005</article-id>
<article-id pub-id-type="doi">10.47566/2024_syv37_1-241201</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Pair distribution function analysis for Pt-Pd-Co atomic mobility in nanoparticles]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Hernandez]]></surname>
<given-names><![CDATA[Guillermo]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Araiza Ibarra]]></surname>
<given-names><![CDATA[J.J.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Vargas Téllez]]></surname>
<given-names><![CDATA[J.A.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad Autónoma de Zacatecas Unidad Académica de Física ]]></institution>
<addr-line><![CDATA[Zacatecas Zacatecas]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Universidad Autónoma de Zacatecas Unidad Académica de Física ]]></institution>
<addr-line><![CDATA[Zacatecas Zacatecas]]></addr-line>
<country>Mexico</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Universidad Autónoma de Zacatecas Unidad Académica de Física ]]></institution>
<addr-line><![CDATA[Zacatecas Zacatecas]]></addr-line>
<country>Mexico</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>00</month>
<year>2024</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>00</month>
<year>2024</year>
</pub-date>
<volume>37</volume>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1665-35212024000100005&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1665-35212024000100005&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1665-35212024000100005&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Through the in-situ monitoring of fuel cells in oxidation-reduction processes with ternary nanoparticles (Pt-Pd-Co), the Pair Distribution Function (PDF) is created by the Fourier transform of the high-energy X-ray diffraction pattern of the sample. Lattice deformations in nanostructures have been shown to be reflected in the oscillation of the peaks of the atomic PDF. Analyses have revealed that there is atomic mobility within the nanoparticles. Thus, in this work we study the effect on PDF of different internal variables for nanoparticles modeled based on data from a previous interdisciplinary study by a third party, the variables include temperature, vacancies and atomic species distribution. Several atomic structural models were created, and molecular dynamics simulations were applied to them using LAMMPS and the Modified Embedded Atom Method (MEAM) for the atomic interaction. The PDF&#8217;s generated from the models were compared to experimental data and the best match was identified. It is shown that a non-uniform distribution of the elements of the ternary system within the structures is the cause of the lattice strain oscillations for the nanostructures, mainly the radial distribution of Co turns out to have a greater effect on the peaks of interest in the PDF altering the general structure of the nanoparticles.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Ternary Nanoparticles]]></kwd>
<kwd lng="en"><![CDATA[Pair Distribution Function]]></kwd>
<kwd lng="en"><![CDATA[Nanostructured Catalysts]]></kwd>
<kwd lng="en"><![CDATA[Diffusion]]></kwd>
<kwd lng="en"><![CDATA[Molecular Dynamics]]></kwd>
<kwd lng="en"><![CDATA[MEAM]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<label>[1]</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Klug]]></surname>
<given-names><![CDATA[H.P.]]></given-names>
</name>
<name>
<surname><![CDATA[Alexander]]></surname>
<given-names><![CDATA[L.E.]]></given-names>
</name>
</person-group>
<source><![CDATA[X-ray diffraction procedures for polycrystalline and amorphous materials]]></source>
<year>1974</year>
<publisher-name><![CDATA[John Wiley &amp; Sons]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B2">
<label>[2]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wu]]></surname>
<given-names><![CDATA[Z.P.]]></given-names>
</name>
<name>
<surname><![CDATA[Caracciolo]]></surname>
<given-names><![CDATA[D.T.]]></given-names>
</name>
<name>
<surname><![CDATA[Maswadeh]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Wen]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Kong]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
<name>
<surname><![CDATA[Shan]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Vargas]]></surname>
<given-names><![CDATA[J.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Yan]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Hopkins]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Park]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Sharma]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Ren]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Petkov]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhong]]></surname>
<given-names><![CDATA[C.J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Alloying-realloying enabled high durability for Pt-Pd-3d-transition metal nanoparticle fuel cell catalysts]]></article-title>
<source><![CDATA[Nat. Commun]]></source>
<year>2021</year>
<volume>12</volume>
<numero>859</numero>
<issue>859</issue>
</nlm-citation>
</ref>
<ref id="B3">
<label>[3]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Petkov]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Prasai]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Shan]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Ren]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Wu]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Cronk]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Luo]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhong]]></surname>
<given-names><![CDATA[C.J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Structural dynamics and activity of nanocatalysts inside fuel cells by in operando atomic pair distribution studies]]></article-title>
<source><![CDATA[Nanoscale]]></source>
<year>2016</year>
<volume>8</volume>
<numero>10749</numero>
<issue>10749</issue>
</nlm-citation>
</ref>
<ref id="B4">
<label>[4]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Vargas]]></surname>
<given-names><![CDATA[J.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Petkov]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Nouh]]></surname>
<given-names><![CDATA[E.S.A.]]></given-names>
</name>
<name>
<surname><![CDATA[Ramamoorthy]]></surname>
<given-names><![CDATA[R.K.]]></given-names>
</name>
<name>
<surname><![CDATA[Lacroix]]></surname>
<given-names><![CDATA[L.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Poteau]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Viau]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Lecante]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Arenal]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Ultrathin gold nanowires with the polytetrahedral structure of bulk manganese]]></article-title>
<source><![CDATA[ACS nano]]></source>
<year>2018</year>
<volume>12</volume>
<numero>9521</numero>
<issue>9521</issue>
</nlm-citation>
</ref>
<ref id="B5">
<label>[5]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Neder]]></surname>
<given-names><![CDATA[R.B.]]></given-names>
</name>
<name>
<surname><![CDATA[Korsunskiy]]></surname>
<given-names><![CDATA[V.I.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Structure of nanoparticles from powder diffraction data using the pair distribution function]]></article-title>
<source><![CDATA[J. Phys-Condens. Mat]]></source>
<year>2005</year>
<volume>17</volume>
<numero>S125</numero>
<issue>S125</issue>
</nlm-citation>
</ref>
<ref id="B6">
<label>[6]</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Petkov]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
</person-group>
<source><![CDATA[Pair distribution functions analysis, in Characterization of Materials]]></source>
<year>2012</year>
<publisher-name><![CDATA[John Wiley &amp; Sons]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B7">
<label>[7]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Olds]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[H.W.]]></given-names>
</name>
<name>
<surname><![CDATA[Page]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[DShaper: an approach for handling missing low-Q data in pair distribution function analysis of nanostructured systems]]></article-title>
<source><![CDATA[J. Appl. Crystallogr]]></source>
<year>2015</year>
<volume>48</volume>
<numero>1651</numero>
<issue>1651</issue>
</nlm-citation>
</ref>
<ref id="B8">
<label>[8]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Proffen]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Billinge]]></surname>
<given-names><![CDATA[S.J.L.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[PDFFIT, a program for full profile structural refinement of the atomic pair distribution function]]></article-title>
<source><![CDATA[J. Appl. Crystallogr]]></source>
<year>1999</year>
<volume>32</volume>
<numero>572</numero>
<issue>572</issue>
</nlm-citation>
</ref>
<ref id="B9">
<label>[9]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Thompson]]></surname>
<given-names><![CDATA[A.P.]]></given-names>
</name>
<name>
<surname><![CDATA[Aktulga]]></surname>
<given-names><![CDATA[H.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Berger]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Bolintineanu]]></surname>
<given-names><![CDATA[D.S.]]></given-names>
</name>
<name>
<surname><![CDATA[Brown]]></surname>
<given-names><![CDATA[W.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Moore]]></surname>
<given-names><![CDATA[S.G.]]></given-names>
</name>
<name>
<surname><![CDATA[Nguyen]]></surname>
<given-names><![CDATA[T.D.]]></given-names>
</name>
<name>
<surname><![CDATA[Shan]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Stevens]]></surname>
<given-names><![CDATA[M.J.]]></given-names>
</name>
<name>
<surname><![CDATA[Tranchida]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Trott]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Plimpton]]></surname>
<given-names><![CDATA[S.J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales]]></article-title>
<source><![CDATA[Comput. Phys. Commun]]></source>
<year>2022</year>
<volume>271</volume>
<numero>108171</numero>
<issue>108171</issue>
</nlm-citation>
</ref>
<ref id="B10">
<label>[10]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kim]]></surname>
<given-names><![CDATA[J.S.]]></given-names>
</name>
<name>
<surname><![CDATA[Seol]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Ji]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Jang]]></surname>
<given-names><![CDATA[H.S.]]></given-names>
</name>
<name>
<surname><![CDATA[Kim]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[B.J.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M= Al, Co, Cu, Mo, Ni, Ti, V) binary systems]]></article-title>
<source><![CDATA[Calphad]]></source>
<year>2017</year>
<volume>59</volume>
<numero>131</numero>
<issue>131</issue>
</nlm-citation>
</ref>
<ref id="B11">
<label>[11]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Baskes]]></surname>
<given-names><![CDATA[M.I.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Determination of modified embedded atom method parameters for nickel]]></article-title>
<source><![CDATA[Mater. Chem. Phys]]></source>
<year>1997</year>
<volume>50</volume>
<numero>152</numero>
<issue>152</issue>
</nlm-citation>
</ref>
<ref id="B12">
<label>[12]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Berendsen]]></surname>
<given-names><![CDATA[H.J.C.]]></given-names>
</name>
<name>
<surname><![CDATA[Postma]]></surname>
<given-names><![CDATA[J.P.M.]]></given-names>
</name>
<name>
<surname><![CDATA[Van Gunsteren]]></surname>
<given-names><![CDATA[W.F.]]></given-names>
</name>
<name>
<surname><![CDATA[DiNola]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Haak]]></surname>
<given-names><![CDATA[J.R.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Molecular dynamics with coupling to an external bath]]></article-title>
<source><![CDATA[J. Chem. Phys]]></source>
<year>1984</year>
<volume>81</volume>
<numero>3684</numero>
<issue>3684</issue>
</nlm-citation>
</ref>
<ref id="B13">
<label>[13]</label><nlm-citation citation-type="book">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Frenkel]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Smit]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
</person-group>
<source><![CDATA[Understanding molecular simulation: from algorithms to applications]]></source>
<year>2023</year>
<edition>3rd</edition>
<publisher-name><![CDATA[Elsevier]]></publisher-name>
</nlm-citation>
</ref>
<ref id="B14">
<label>[14]</label><nlm-citation citation-type="journal">
<person-group person-group-type="author">
<name>
<surname><![CDATA[Schneider]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Stoll]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
</person-group>
<article-title xml:lang=""><![CDATA[Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions]]></article-title>
<source><![CDATA[Phys. Rev. B]]></source>
<year>1978</year>
<volume>17</volume>
<numero>1302</numero>
<issue>1302</issue>
</nlm-citation>
</ref>
</ref-list>
</back>
</article>
