-
Notifications
You must be signed in to change notification settings - Fork 0
/
text.tex
261 lines (231 loc) · 10.7 KB
/
text.tex
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
% ****** Start of file apssamp.tex ******
%
% This file is part of the APS files in the REVTeX 4.1 distribution.
% Version 4.1r of REVTeX, August 2010
%
% Copyright (c) 2009, 2010 The American Physical Society.
%
% See the REVTeX 4 README file for restrictions and more information.
%
% TeX'ing this file requires that you have AMS-LaTeX 2.0 installed
% as well as the rest of the prerequisites for REVTeX 4.1
%
% See the REVTeX 4 README file
% It also requires running BibTeX. The commands are as follows:
%
% 1) latex apssamp.tex
% 2) bibtex apssamp
% 3) latex apssamp.tex
% 4) latex apssamp.tex
%
\documentclass[%
reprint,
%superscriptaddress,
%groupedaddress,
%unsortedaddress,
%runinaddress,
%frontmatterverbose,
%preprint,
%showpacs,preprintnumbers,
%nofootinbib,
%nobibnotes,
%bibnotes,
amsmath,amssymb,
aps,
%pra,
%prb,
%rmp,
%prstab,
%prstper,
%floatfix,
]{revtex4-1}
\usepackage{graphicx}% Include figure files
\usepackage{dcolumn}% Align table columns on decimal point
\usepackage{bm}% bold math
%\usepackage{hyperref}% add hypertext capabilities
%\usepackage[mathlines]{lineno}% Enable numbering of text and display math
%\linenumbers\relax % Commence numbering lines
%\usepackage[showframe,%Uncomment any one of the following lines to test
%%scale=0.7, marginratio={1:1, 2:3}, ignoreall,% default settings
%%text={7in,10in},centering,
%%margin=1.5in,
%%total={6.5in,8.75in}, top=1.2in, left=0.9in, includefoot,
%%height=10in,a5paper,hmargin={3cm,0.8in},
%]{geometry}
\begin{document}
\preprint{APS/123-QED}
\title{Simulating solidification where it matters} %solid-liquid interfaces in out-of-equilibrium conditions}
\author{Bingqing Cheng}
\affiliation{%
Authors' institution and/or address\\
This line break forced with \textbackslash\textbackslash
}%
\collaboration{MUSO Collaboration}%\noaffiliation
\author{Gareth A. Tribello}
\homepage{http://www.Second.institution.edu/~Charlie.Author}
\affiliation{
Second institution and/or address\\
This line break forced% with \\
}%
\affiliation{
Third institution, the second for Charlie Author
}%
\author{Michele Ceriotti}
\affiliation{%
Authors' institution and/or address\\
This line break forced with \textbackslash\textbackslash
}%
\date{\today}
\begin{abstract}
Homogeneous nucleation of a pure solid from its melt is kinetically hindered
by the existence of a free-energy penalty associated with the presence of
a solid-liquid interface. Classical nucleation theory obtains an
estimate of nucleation rate at different levels of undercooling
in terms of the free energy of melting and the surface term
associated with the interface. Measuring this term in experiments
is far from trivial, and several techniques has been developed to estimate
it by atomistic modelling. However, most of these methods must be applied
at the solid-liquid coexistence temperature - so one cannot estimate
what is the actual interface energy at the lower temperature when
nucleation occurs with an appreciable rate.
Here we introduce an alternative approach, based on molecular dynamics
and a sophisticated biassing protocol that effortlessly introduces complex
order parameters and constraints, circumventing this limitation and making it possible
to study systematically the changes in solid-liquid interface energy
in non-equilibrium conditions, away from the coexistence temperature.
\begin{description}
\item[Usage]
Secondary publications and information retrieval purposes.
\item[PACS numbers]
May be entered using the \verb+\pacs{#1}+ command.
\item[Structure]
You may use the \texttt{description} environment to structure your abstract;
use the optional argument of the \verb+\item+ command to give the category of each item.
\end{description}
\end{abstract}
\pacs{Valid PACS appear here}% PACS, the Physics and Astronomy
% Classification Scheme.
%\keywords{Suggested keywords}%Use showkeys class option if keyword
%display desired
\maketitle
%\tableofcontents
\section{Outline}
\begin{itemize}
\item Intro
\begin{itemize}
\item Why is it important to evaluate s/l interface energy. Classical nucleation theory, additive manufacturing, blah blah
\item Existing methods for computing $\gamma_\text{sl}$ only work at the coexistence temperature
\end{itemize}
\item Theory
\begin{itemize}
\item Two words on metadynamics. Say that the crucial aspect is the choice of order parameters, while other strategies may be used to build up the bias.
\item A generalization of the cubic harmonic order parameter, including $\alpha$ and the rotation matrices
\item Formulate the problem of computing ``zone averages'' in general terms. Point at the appendix that explains multicolvar
\item Explain the concept of decomposing the 1D free-energy curve into a bulk and surface terms
\end{itemize}
\item{Convergence tests for $(100)$}
\begin{itemize}
\item Discuss the need for extra constraints to avoid defects. Distribution of values of $\phi$, and how to use that to constrain the simulation.
\item Forward and backwards run
\item Size effects: melting temperature and surface energy effects
\end{itemize}
\item Plots for the $(111)$ surface. Explain the difficulties (and opportunities!) with twinning: using multiple orientations at the same time
\item Conclusions
\item{Appendices}
\begin{itemize}
\item Multicolvar
\item Iterative definition of the reweighing baseline $c(t)$.
\end{itemize}
\end{itemize}
This sample document demonstrates proper use of REV\TeX~4.1 (and
\LaTeXe) in mansucripts prepared for submission to APS
journals. Further information can be found in the REV\TeX~4.1
documentation included in the distribution or available at
\url{http://authors.aps.org/revtex4/}.
When commands are referred to in this example file, they are always
shown with their required arguments, using normal \TeX{} format. In
this format, \verb+#1+, \verb+#2+, etc. stand for required
author-supplied arguments to commands. For example, in
\verb+\section{#1}+ the \verb+#1+ stands for the title text of the
author's section heading, and in \verb+\title{#1}+ the \verb+#1+
stands for the title text of the paper.
Line breaks in section headings at all levels can be introduced using
\textbackslash\textbackslash. A blank input line tells \TeX\ that the
paragraph has ended. Note that top-level section headings are
automatically uppercased. If a specific letter or word should appear in
lowercase instead, you must escape it using \verb+\lowercase{#1}+ as
in the word ``via'' above.
\subsection{\label{sec:level2}Second-level heading: Formatting}
This file may be formatted in either the \texttt{preprint} or
\texttt{reprint} style. \texttt{reprint} format mimics final journal output.
Either format may be used for submission purposes. \texttt{letter} sized paper should
be used when submitting to APS journals.
\subsubsection{Wide text (A level-3 head)}
The \texttt{widetext} environment will make the text the width of the
full page, as on page~\pageref{eq:wideeq}. (Note the use the
\verb+\pageref{#1}+ command to refer to the page number.)
\paragraph{Note (Fourth-level head is run in)}
The width-changing commands only take effect in two-column formatting.
There is no effect if text is in a single column.
\subsection{\label{sec:citeref}Citations and References}
A citation in text uses the command \verb+\cite{#1}+ or
\verb+\onlinecite{#1}+ and refers to an entry in the bibliography.
An entry in the bibliography is a reference to another document.
\subsubsection{Citations}
Because REV\TeX\ uses the \verb+natbib+ package of Patrick Daly,
the entire repertoire of commands in that package are available for your document;
see the \verb+natbib+ documentation for further details. Please note that
REV\TeX\ requires version 8.31a or later of \verb+natbib+.
\paragraph{Syntax}
The argument of \verb+\cite+ may be a single \emph{key},
or may consist of a comma-separated list of keys.
The citation \emph{key} may contain
letters, numbers, the dash (-) character, or the period (.) character.
New with natbib 8.3 is an extension to the syntax that allows for
a star (*) form and two optional arguments on the citation key itself.
The syntax of the \verb+\cite+ command is thus (informally stated)
\begin{quotation}\flushleft\leftskip1em
\verb+\cite+ \verb+{+ \emph{key} \verb+}+, or\\
\verb+\cite+ \verb+{+ \emph{optarg+key} \verb+}+, or\\
\verb+\cite+ \verb+{+ \emph{optarg+key} \verb+,+ \emph{optarg+key}\ldots \verb+}+,
\end{quotation}\noindent
where \emph{optarg+key} signifies
\begin{quotation}\flushleft\leftskip1em
\emph{key}, or\\
\texttt{*}\emph{key}, or\\
\texttt{[}\emph{pre}\texttt{]}\emph{key}, or\\
\texttt{[}\emph{pre}\texttt{]}\texttt{[}\emph{post}\texttt{]}\emph{key}, or even\\
\texttt{*}\texttt{[}\emph{pre}\texttt{]}\texttt{[}\emph{post}\texttt{]}\emph{key}.
\end{quotation}\noindent
where \emph{pre} and \emph{post} is whatever text you wish to place
at the beginning and end, respectively, of the bibliographic reference
(see Ref.~[\onlinecite{witten2001}] and the two under Ref.~[\onlinecite{feyn54}]).
(Keep in mind that no automatic space or punctuation is applied.)
It is highly recommended that you put the entire \emph{pre} or \emph{post} portion
within its own set of braces, for example:
\verb+\cite+ \verb+{+ \texttt{[} \verb+{+\emph{text}\verb+}+\texttt{]}\emph{key}\verb+}+.
The extra set of braces will keep \LaTeX\ out of trouble if your \emph{text} contains the comma (,) character.
The star (*) modifier to the \emph{key} signifies that the reference is to be
merged with the previous reference into a single bibliographic entry,
a common idiom in APS and AIP articles (see below, Ref.~[\onlinecite{epr}]).
When references are merged in this way, they are separated by a semicolon instead of
the period (full stop) that would otherwise appear.
\paragraph{Eliding repeated information}
When a reference is merged, some of its fields may be elided: for example,
when the author matches that of the previous reference, it is omitted.
If both author and journal match, both are omitted.
If the journal matches, but the author does not, the journal is replaced by \emph{ibid.},
as exemplified by Ref.~[\onlinecite{epr}].
These rules embody common editorial practice in APS and AIP journals and will only
be in effect if the markup features of the APS and AIP Bib\TeX\ styles is employed.
\paragraph{The options of the cite command itself}
Please note that optional arguments to the \emph{key} change the reference in the bibliography,
not the citation in the body of the document.
For the latter, use the optional arguments of the \verb+\cite+ command itself:
\verb+\cite+ \texttt{*}\allowbreak
\texttt{[}\emph{pre-cite}\texttt{]}\allowbreak
\texttt{[}\emph{post-cite}\texttt{]}\allowbreak
\verb+{+\emph{key-list}\verb+}+.
\end{document}
%
% ****** End of file apssamp.tex ******